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/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa: 1 curr_seq: _UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa: 1 curr_seq: _UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa: 1 curr_seq: _UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa: 1 curr_seq: _UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa: 1 curr_seq: _UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa: 1 curr_seq: _UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa: 1 curr_seq: _UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa: 1 curr_seq: _UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa: 1 curr_seq: _UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_LIN0144-63fcb2c1/inputs/seq.fa: 1 curr_seq: _UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCCGAAAGCACGCUUCAUGUCUGCCAGGGCAUCAGUUCUGAAACACCAGAUACUGCUACACCAUCUCAU 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -282.202817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.202817 (E_RNA) where: Base-Base interactions energy: -9.457 where: short stacking energy: -9.457 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -282.202817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.202817 (E_RNA) where: Base-Base interactions energy: -9.457 where: short stacking energy: -9.457 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -282.202817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.202817 (E_RNA) where: Base-Base interactions energy: -9.457 where: short stacking energy: -9.457 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -282.202817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.202817 (E_RNA) where: Base-Base interactions energy: -9.457 where: short stacking energy: -9.457 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -282.202817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.202817 (E_RNA) where: Base-Base interactions energy: -9.457 where: short stacking energy: -9.457 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -282.202817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.202817 (E_RNA) where: Base-Base interactions energy: -9.457 where: short stacking energy: -9.457 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -282.202817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.202817 (E_RNA) where: Base-Base interactions energy: -9.457 where: short stacking energy: -9.457 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -282.202817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.202817 (E_RNA) where: Base-Base interactions energy: -9.457 where: short stacking energy: -9.457 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -282.202817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.202817 (E_RNA) where: Base-Base interactions energy: -9.457 where: short stacking energy: -9.457 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -282.202817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.202817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.202817 (E_RNA) where: Base-Base interactions energy: -9.457 where: short stacking energy: -9.457 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -363.418200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.418200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.418200 (E_RNA) where: Base-Base interactions energy: -145.391 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.090 local terms energy: -217.937348 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -355.818931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.818931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.818931 (E_RNA) where: Base-Base interactions energy: -149.604 where: short stacking energy: -149.604 Base-Backbone interact. energy: -0.231 local terms energy: -205.984568 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -364.800402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.800402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.800402 (E_RNA) where: Base-Base interactions energy: -179.181 where: short stacking energy: -137.846 Base-Backbone interact. energy: -0.585 local terms energy: -185.033937 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -306.050696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.050696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.050696 (E_RNA) where: Base-Base interactions energy: -123.294 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.850 local terms energy: -181.906117 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -28.157 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -296.157086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.157086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.157086 (E_RNA) where: Base-Base interactions energy: -129.595 where: short stacking energy: -91.096 Base-Backbone interact. energy: -1.031 local terms energy: -165.530906 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -281.189731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.189731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.189731 (E_RNA) where: Base-Base interactions energy: -9.366 where: short stacking energy: -9.366 Base-Backbone interact. energy: -0.000 local terms energy: -271.824143 where: bonds (distance) C4'-P energy: -67.539 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -281.189731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.189731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.189731 (E_RNA) where: Base-Base interactions energy: -9.366 where: short stacking energy: -9.366 Base-Backbone interact. energy: -0.000 local terms energy: -271.824143 where: bonds (distance) C4'-P energy: -67.539 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -280.954692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.954692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.954692 (E_RNA) where: Base-Base interactions energy: -8.923 where: short stacking energy: -8.923 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -280.954732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.954732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.954732 (E_RNA) where: Base-Base interactions energy: -8.923 where: short stacking energy: -8.923 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -280.954772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.954772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.954772 (E_RNA) where: Base-Base interactions energy: -8.923 where: short stacking energy: -8.923 Base-Backbone interact. energy: -0.000 local terms energy: -272.031748 where: bonds (distance) C4'-P energy: -67.895 bonds (distance) P-C4' energy: -63.514 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -397.444491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.444491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.444491 (E_RNA) where: Base-Base interactions energy: -192.638 where: short stacking energy: -170.259 Base-Backbone interact. energy: 0.415 local terms energy: -205.221664 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -23.273 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -415.608175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.608175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.608175 (E_RNA) where: Base-Base interactions energy: -223.898 where: short stacking energy: -139.702 Base-Backbone interact. energy: -1.154 local terms energy: -190.555368 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -49.650 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -27.385 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -332.555323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.555323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.555323 (E_RNA) where: Base-Base interactions energy: -157.843 where: short stacking energy: -141.453 Base-Backbone interact. energy: 0.149 local terms energy: -174.861082 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -327.352793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.352793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.352793 (E_RNA) where: Base-Base interactions energy: -143.239 where: short stacking energy: -99.374 Base-Backbone interact. energy: -1.911 local terms energy: -182.202442 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -16.956 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -385.482148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.482148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.482148 (E_RNA) where: Base-Base interactions energy: -201.673 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.476 local terms energy: -183.334080 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -273.872633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.872633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.872633 (E_RNA) where: Base-Base interactions energy: -105.346 where: short stacking energy: -98.355 Base-Backbone interact. energy: 0.592 local terms energy: -169.118798 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -43.657 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -16.072 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -299.549021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.549021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.549021 (E_RNA) where: Base-Base interactions energy: -131.116 where: short stacking energy: -87.013 Base-Backbone interact. energy: -1.248 local terms energy: -167.185448 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -232.325870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.325870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.325870 (E_RNA) where: Base-Base interactions energy: -100.800 where: short stacking energy: -77.034 Base-Backbone interact. energy: -0.665 local terms energy: -130.861579 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -211.226592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.226592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.226592 (E_RNA) where: Base-Base interactions energy: -79.214 where: short stacking energy: -66.143 Base-Backbone interact. energy: 2.716 local terms energy: -134.728917 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: 4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -191.779606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.779606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.779606 (E_RNA) where: Base-Base interactions energy: -65.144 where: short stacking energy: -52.771 Base-Backbone interact. energy: 1.442 local terms energy: -128.077830 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -0.777 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -461.164556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.164556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.164556 (E_RNA) where: Base-Base interactions energy: -250.358 where: short stacking energy: -156.434 Base-Backbone interact. energy: -0.263 local terms energy: -210.543241 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -411.081711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.081711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.081711 (E_RNA) where: Base-Base interactions energy: -195.802 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.321 local terms energy: -214.958658 where: bonds (distance) C4'-P energy: -48.957 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -436.893163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.893163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.893163 (E_RNA) where: Base-Base interactions energy: -255.649 where: short stacking energy: -124.530 Base-Backbone interact. energy: 0.405 local terms energy: -181.649659 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -42.438 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -337.938053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.938053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.938053 (E_RNA) where: Base-Base interactions energy: -155.998 where: short stacking energy: -128.261 Base-Backbone interact. energy: 0.700 local terms energy: -182.639866 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -19.089 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -374.764144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.764144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.764144 (E_RNA) where: Base-Base interactions energy: -199.243 where: short stacking energy: -93.504 Base-Backbone interact. energy: 1.269 local terms energy: -176.790150 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -273.805046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.805046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.805046 (E_RNA) where: Base-Base interactions energy: -138.320 where: short stacking energy: -89.296 Base-Backbone interact. energy: -2.729 local terms energy: -132.756656 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -333.631855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.631855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.631855 (E_RNA) where: Base-Base interactions energy: -179.039 where: short stacking energy: -109.597 Base-Backbone interact. energy: -0.610 local terms energy: -153.982729 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -16.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -267.104623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.104623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.104623 (E_RNA) where: Base-Base interactions energy: -112.157 where: short stacking energy: -73.773 Base-Backbone interact. energy: 0.171 local terms energy: -155.119284 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -14.959 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -262.785268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.785268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.785268 (E_RNA) where: Base-Base interactions energy: -125.321 where: short stacking energy: -75.046 Base-Backbone interact. energy: -0.220 local terms energy: -137.244592 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -1.074 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -207.041174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.041174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.041174 (E_RNA) where: Base-Base interactions energy: -67.175 where: short stacking energy: -48.362 Base-Backbone interact. energy: 1.240 local terms energy: -141.106242 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -0.150 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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -479.195491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.195491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.195491 (E_RNA) where: Base-Base interactions energy: -268.260 where: short stacking energy: -150.252 Base-Backbone interact. energy: 0.191 local terms energy: -211.126368 where: bonds (distance) C4'-P energy: -46.323 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -493.405183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.405183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.405183 (E_RNA) where: Base-Base interactions energy: -290.992 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.035 local terms energy: -202.378334 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -37.969 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -405.161764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.161764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.161764 (E_RNA) where: Base-Base interactions energy: -194.731 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.541 local terms energy: -209.889756 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.596 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: 5 Temperature: 1.050000 Total energy: -443.117174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.117174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.117174 (E_RNA) where: Base-Base interactions energy: -253.519 where: short stacking energy: -135.520 Base-Backbone interact. energy: -0.425 local terms energy: -189.173367 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -44.776 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -33.230 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -310.271181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.271181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.271181 (E_RNA) where: Base-Base interactions energy: -155.156 where: short stacking energy: -102.673 Base-Backbone interact. energy: -0.945 local terms energy: -154.170129 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -453.608216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.608216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.608216 (E_RNA) where: Base-Base interactions energy: -276.574 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.413 local terms energy: -176.621336 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -301.612909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.612909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.612909 (E_RNA) where: Base-Base interactions energy: -173.233 where: short stacking energy: -92.265 Base-Backbone interact. energy: -0.324 local terms energy: -128.056191 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: 5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -294.892632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.892632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.892632 (E_RNA) where: Base-Base interactions energy: -133.398 where: short stacking energy: -89.852 Base-Backbone interact. energy: -0.513 local terms energy: -160.981848 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -270.953027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.953027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.953027 (E_RNA) where: Base-Base interactions energy: -125.713 where: short stacking energy: -69.372 Base-Backbone interact. energy: 0.797 local terms energy: -146.036699 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -3.922 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -193.840030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.840030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.840030 (E_RNA) where: Base-Base interactions energy: -78.522 where: short stacking energy: -57.359 Base-Backbone interact. energy: 3.958 local terms energy: -119.275876 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: 8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -550.688524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.688524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.688524 (E_RNA) where: Base-Base interactions energy: -324.237 where: short stacking energy: -184.139 Base-Backbone interact. energy: -0.917 local terms energy: -225.534986 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -511.503284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.503284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503284 (E_RNA) where: Base-Base interactions energy: -312.619 where: short stacking energy: -175.889 Base-Backbone interact. energy: 0.484 local terms energy: -199.368172 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -37.984 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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -503.015311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.015311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.015311 (E_RNA) where: Base-Base interactions energy: -312.072 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.543 local terms energy: -190.400234 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -20.922 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -396.290294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.290294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.290294 (E_RNA) where: Base-Base interactions energy: -207.678 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.242 local terms energy: -188.369931 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -500.363092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.363092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.363092 (E_RNA) where: Base-Base interactions energy: -298.911 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.368 local terms energy: -201.083575 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -291.938760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.938760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.938760 (E_RNA) where: Base-Base interactions energy: -140.913 where: short stacking energy: -83.248 Base-Backbone interact. energy: 1.015 local terms energy: -152.040487 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -337.245169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.245169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.245169 (E_RNA) where: Base-Base interactions energy: -189.448 where: short stacking energy: -83.360 Base-Backbone interact. energy: -0.525 local terms energy: -147.272936 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -231.362269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.362269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.362269 (E_RNA) where: Base-Base interactions energy: -92.649 where: short stacking energy: -89.167 Base-Backbone interact. energy: 0.220 local terms energy: -138.932974 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -323.902721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.902721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.902721 (E_RNA) where: Base-Base interactions energy: -184.436 where: short stacking energy: -80.750 Base-Backbone interact. energy: 0.249 local terms energy: -139.715825 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -23.765 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -249.776565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.776565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.776565 (E_RNA) where: Base-Base interactions energy: -124.531 where: short stacking energy: -62.949 Base-Backbone interact. energy: -0.564 local terms energy: -124.680960 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: 5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -588.844271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.844271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844271 (E_RNA) where: Base-Base interactions energy: -369.783 where: short stacking energy: -185.037 Base-Backbone interact. energy: -2.752 local terms energy: -216.310127 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -537.551588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.551588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.551588 (E_RNA) where: Base-Base interactions energy: -331.537 where: short stacking energy: -163.051 Base-Backbone interact. energy: -1.114 local terms energy: -204.901130 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -41.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -498.105266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.105266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.105266 (E_RNA) where: Base-Base interactions energy: -288.409 where: short stacking energy: -165.723 Base-Backbone interact. energy: 1.482 local terms energy: -211.178785 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -33.075 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -578.723437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.723437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.723437 (E_RNA) where: Base-Base interactions energy: -357.131 where: short stacking energy: -185.953 Base-Backbone interact. energy: -0.469 local terms energy: -221.123866 where: bonds (distance) C4'-P energy: -49.900 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -324.215376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.215376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.215376 (E_RNA) where: Base-Base interactions energy: -157.715 where: short stacking energy: -101.693 Base-Backbone interact. energy: -1.099 local terms energy: -165.402098 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -362.358257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.358257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.358257 (E_RNA) where: Base-Base interactions energy: -183.249 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.461 local terms energy: -178.647309 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -364.314499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.314499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.314499 (E_RNA) where: Base-Base interactions energy: -191.129 where: short stacking energy: -100.964 Base-Backbone interact. energy: 1.665 local terms energy: -174.850322 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -17.210 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: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -388.198453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.198453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198453 (E_RNA) where: Base-Base interactions energy: -227.608 where: short stacking energy: -121.033 Base-Backbone interact. energy: -0.283 local terms energy: -160.307515 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -24.222 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: 7 Temperature: 1.300000 Total energy: -231.795472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.795472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.795472 (E_RNA) where: Base-Base interactions energy: -107.144 where: short stacking energy: -80.242 Base-Backbone interact. energy: 0.187 local terms energy: -124.838108 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -7.356 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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -239.542893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.542893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.542893 (E_RNA) where: Base-Base interactions energy: -121.929 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.222 local terms energy: -117.391897 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -18.070 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -570.737475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.737475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.737475 (E_RNA) where: Base-Base interactions energy: -362.884 where: short stacking energy: -179.197 Base-Backbone interact. energy: -1.656 local terms energy: -206.197586 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -48.037 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -573.046490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.046490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.046490 (E_RNA) where: Base-Base interactions energy: -365.569 where: short stacking energy: -181.401 Base-Backbone interact. energy: 1.037 local terms energy: -208.514380 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -43.032 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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -603.394160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.394160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.394160 (E_RNA) where: Base-Base interactions energy: -369.642 where: short stacking energy: -200.294 Base-Backbone interact. energy: -0.683 local terms energy: -233.069396 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -55.584 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -508.884404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.884404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.884404 (E_RNA) where: Base-Base interactions energy: -302.887 where: short stacking energy: -152.554 Base-Backbone interact. energy: 1.355 local terms energy: -207.352468 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -323.354447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.354447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.354447 (E_RNA) where: Base-Base interactions energy: -150.871 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.031 local terms energy: -172.451814 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -389.680218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.680218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.680218 (E_RNA) where: Base-Base interactions energy: -253.928 where: short stacking energy: -111.113 Base-Backbone interact. energy: 1.870 local terms energy: -137.621940 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -15.777 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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -414.979338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.979338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.979338 (E_RNA) where: Base-Base interactions energy: -257.816 where: short stacking energy: -140.716 Base-Backbone interact. energy: 1.111 local terms energy: -158.275138 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -395.347727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.347727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.347727 (E_RNA) where: Base-Base interactions energy: -230.046 where: short stacking energy: -123.182 Base-Backbone interact. energy: -0.911 local terms energy: -164.390759 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -34.328 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -222.826444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.826444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.826444 (E_RNA) where: Base-Base interactions energy: -88.338 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.781 local terms energy: -133.707965 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: 4.053 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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -217.159208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.159208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.159208 (E_RNA) where: Base-Base interactions energy: -77.863 where: short stacking energy: -75.699 Base-Backbone interact. energy: -0.371 local terms energy: -138.925739 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -589.357752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.357752 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -173.172 Base-Backbone interact. energy: -1.680 local terms energy: -197.557553 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -640.504783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.504783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.504783 (E_RNA) where: Base-Base interactions energy: -407.204 where: short stacking energy: -203.662 Base-Backbone interact. energy: -0.199 local terms energy: -233.101684 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -561.588249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.588249 (E_RNA) where: Base-Base interactions energy: -356.854 where: short stacking energy: -175.247 Base-Backbone interact. energy: -1.640 local terms energy: -203.094803 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -47.498 flat angles C4'-P-C4' energy: -45.540 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -521.100012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.100012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.100012 (E_RNA) where: Base-Base interactions energy: -325.845 where: short stacking energy: -143.742 Base-Backbone interact. energy: 1.433 local terms energy: -196.688499 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -306.770037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.770037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.770037 (E_RNA) where: Base-Base interactions energy: -143.528 where: short stacking energy: -107.655 Base-Backbone interact. energy: -0.100 local terms energy: -163.142458 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -429.069849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.069849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.069849 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -120.106 Base-Backbone interact. energy: -1.368 local terms energy: -169.132905 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -372.992304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.992304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.992304 (E_RNA) where: Base-Base interactions energy: -215.450 where: short stacking energy: -98.798 Base-Backbone interact. energy: -0.842 local terms energy: -156.700596 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -22.945 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: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -386.544636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.544636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.544636 (E_RNA) where: Base-Base interactions energy: -238.107 where: short stacking energy: -113.206 Base-Backbone interact. energy: -0.576 local terms energy: -147.862061 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -17.302 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -214.766325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.766325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.766325 (E_RNA) where: Base-Base interactions energy: -66.054 where: short stacking energy: -45.922 Base-Backbone interact. energy: -0.058 local terms energy: -148.654261 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -214.244703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.244703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.244703 (E_RNA) where: Base-Base interactions energy: -76.846 where: short stacking energy: -57.299 Base-Backbone interact. energy: 2.993 local terms energy: -140.391694 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: 1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -659.774185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.774185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.774185 (E_RNA) where: Base-Base interactions energy: -419.324 where: short stacking energy: -217.800 Base-Backbone interact. energy: 1.437 local terms energy: -241.886697 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -43.347 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -61.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -617.846054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.846054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.846054 (E_RNA) where: Base-Base interactions energy: -400.042 where: short stacking energy: -171.579 Base-Backbone interact. energy: 0.526 local terms energy: -218.329882 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -572.482291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.482291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.482291 (E_RNA) where: Base-Base interactions energy: -361.345 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.205 local terms energy: -210.932130 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -34.715 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -503.370055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.370055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.370055 (E_RNA) where: Base-Base interactions energy: -330.981 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.297 local terms energy: -172.091573 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -441.818073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.818073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.818073 (E_RNA) where: Base-Base interactions energy: -255.175 where: short stacking energy: -126.219 Base-Backbone interact. energy: 0.450 local terms energy: -187.092928 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -27.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -350.637243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.637243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.637243 (E_RNA) where: Base-Base interactions energy: -186.538 where: short stacking energy: -117.633 Base-Backbone interact. energy: -1.334 local terms energy: -162.765765 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -11.293 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: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -338.762229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.762229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.762229 (E_RNA) where: Base-Base interactions energy: -184.943 where: short stacking energy: -99.080 Base-Backbone interact. energy: -0.016 local terms energy: -153.803904 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -11.968 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: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -307.490661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.490661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.490661 (E_RNA) where: Base-Base interactions energy: -160.578 where: short stacking energy: -90.461 Base-Backbone interact. energy: -0.712 local terms energy: -146.199918 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -12.294 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -212.832768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.832768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.832768 (E_RNA) where: Base-Base interactions energy: -70.221 where: short stacking energy: -66.405 Base-Backbone interact. energy: -1.080 local terms energy: -141.532223 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.933 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -183.113818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.113818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.113818 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -41.296 Base-Backbone interact. energy: -0.437 local terms energy: -136.817670 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: 3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -647.012961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.012961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.012961 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -201.645 Base-Backbone interact. energy: -2.302 local terms energy: -232.854296 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -597.952141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.952141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.952141 (E_RNA) where: Base-Base interactions energy: -387.190 where: short stacking energy: -174.274 Base-Backbone interact. energy: -2.299 local terms energy: -208.463208 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -578.707073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.707073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707073 (E_RNA) where: Base-Base interactions energy: -374.687 where: short stacking energy: -168.537 Base-Backbone interact. energy: -1.725 local terms energy: -202.295393 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -32.893 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: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -516.832399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.832399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.832399 (E_RNA) where: Base-Base interactions energy: -323.072 where: short stacking energy: -159.256 Base-Backbone interact. energy: -2.106 local terms energy: -191.653640 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -32.424 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: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -444.052951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.052951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.052951 (E_RNA) where: Base-Base interactions energy: -251.067 where: short stacking energy: -131.053 Base-Backbone interact. energy: -0.964 local terms energy: -192.021903 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -23.676 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: 11 Temperature: 1.150000 Total energy: -379.890349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.890349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.890349 (E_RNA) where: Base-Base interactions energy: -207.512 where: short stacking energy: -129.400 Base-Backbone interact. energy: -1.439 local terms energy: -170.939101 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -25.816 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: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -362.375375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.375375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.375375 (E_RNA) where: Base-Base interactions energy: -191.320 where: short stacking energy: -89.657 Base-Backbone interact. energy: -1.196 local terms energy: -169.859944 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -39.044 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -12.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -322.106560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.106560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.106560 (E_RNA) where: Base-Base interactions energy: -185.381 where: short stacking energy: -108.182 Base-Backbone interact. energy: 0.955 local terms energy: -137.680437 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -195.885364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.885364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.885364 (E_RNA) where: Base-Base interactions energy: -61.456 where: short stacking energy: -58.040 Base-Backbone interact. energy: -0.301 local terms energy: -134.128920 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: 9.621 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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -194.215873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.215873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.215873 (E_RNA) where: Base-Base interactions energy: -68.318 where: short stacking energy: -63.011 Base-Backbone interact. energy: -0.034 local terms energy: -125.863763 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -637.288677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.288677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.288677 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -199.909 Base-Backbone interact. energy: -0.344 local terms energy: -236.189707 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -620.468980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.468980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.468980 (E_RNA) where: Base-Base interactions energy: -406.007 where: short stacking energy: -193.597 Base-Backbone interact. energy: -0.582 local terms energy: -213.880448 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -548.555120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.555120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.555120 (E_RNA) where: Base-Base interactions energy: -358.934 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.682 local terms energy: -188.939124 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -28.237 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -569.951224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.951224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951224 (E_RNA) where: Base-Base interactions energy: -375.664 where: short stacking energy: -194.108 Base-Backbone interact. energy: -0.637 local terms energy: -193.649983 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -479.996274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.996274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.996274 (E_RNA) where: Base-Base interactions energy: -306.376 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.439 local terms energy: -173.181072 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -363.992540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.992540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.992540 (E_RNA) where: Base-Base interactions energy: -200.371 where: short stacking energy: -124.019 Base-Backbone interact. energy: -1.187 local terms energy: -162.434127 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -16.409 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: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -352.131837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.131837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.131837 (E_RNA) where: Base-Base interactions energy: -181.018 where: short stacking energy: -109.900 Base-Backbone interact. energy: -0.025 local terms energy: -171.088873 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -300.347156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.347156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.347156 (E_RNA) where: Base-Base interactions energy: -146.019 where: short stacking energy: -72.504 Base-Backbone interact. energy: 0.367 local terms energy: -154.695907 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -231.690407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.690407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.690407 (E_RNA) where: Base-Base interactions energy: -96.869 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.638 local terms energy: -134.183551 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -249.703834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.703834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.703834 (E_RNA) where: Base-Base interactions energy: -125.260 where: short stacking energy: -82.113 Base-Backbone interact. energy: -0.689 local terms energy: -123.755568 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -12.883 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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -641.537394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.537394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.537394 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -211.388 Base-Backbone interact. energy: -0.521 local terms energy: -237.811022 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -64.124 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -645.852505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.852505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.852505 (E_RNA) where: Base-Base interactions energy: -434.509 where: short stacking energy: -189.139 Base-Backbone interact. energy: -0.453 local terms energy: -210.890320 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -567.312091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.312091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312091 (E_RNA) where: Base-Base interactions energy: -358.483 where: short stacking energy: -184.077 Base-Backbone interact. energy: -0.692 local terms energy: -208.137456 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -27.104 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: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -578.701038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.701038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.701038 (E_RNA) where: Base-Base interactions energy: -365.786 where: short stacking energy: -192.906 Base-Backbone interact. energy: -0.084 local terms energy: -212.830176 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -478.387634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.387634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.387634 (E_RNA) where: Base-Base interactions energy: -284.097 where: short stacking energy: -121.076 Base-Backbone interact. energy: -0.744 local terms energy: -193.546535 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -437.780671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.780671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.780671 (E_RNA) where: Base-Base interactions energy: -276.529 where: short stacking energy: -140.880 Base-Backbone interact. energy: -0.784 local terms energy: -160.467119 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -339.598377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.598377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.598377 (E_RNA) where: Base-Base interactions energy: -189.399 where: short stacking energy: -88.930 Base-Backbone interact. energy: -0.770 local terms energy: -149.430145 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -3.762 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: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -242.325596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.325596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.325596 (E_RNA) where: Base-Base interactions energy: -97.857 where: short stacking energy: -72.165 Base-Backbone interact. energy: -0.399 local terms energy: -144.070238 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -8.035 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: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -246.233022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.233022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.233022 (E_RNA) where: Base-Base interactions energy: -120.644 where: short stacking energy: -63.872 Base-Backbone interact. energy: 0.417 local terms energy: -126.005255 where: bonds (distance) C4'-P energy: -41.057 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -22.857 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: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -239.902727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.902727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.902727 (E_RNA) where: Base-Base interactions energy: -102.932 where: short stacking energy: -50.430 Base-Backbone interact. energy: -0.552 local terms energy: -136.418323 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: 2.139 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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -652.591083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.591083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.591083 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -213.257 Base-Backbone interact. energy: -1.405 local terms energy: -217.274182 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -626.783485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.783485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.783485 (E_RNA) where: Base-Base interactions energy: -409.547 where: short stacking energy: -180.185 Base-Backbone interact. energy: 1.348 local terms energy: -218.584258 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -606.206431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.206431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.206431 (E_RNA) where: Base-Base interactions energy: -405.274 where: short stacking energy: -178.955 Base-Backbone interact. energy: -1.677 local terms energy: -199.256045 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -534.426585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.426585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.426585 (E_RNA) where: Base-Base interactions energy: -321.304 where: short stacking energy: -160.328 Base-Backbone interact. energy: -1.105 local terms energy: -212.017230 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -614.613325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.613325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.613325 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -184.083 Base-Backbone interact. energy: 1.838 local terms energy: -199.306345 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -497.034702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.034702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.034702 (E_RNA) where: Base-Base interactions energy: -316.719 where: short stacking energy: -137.358 Base-Backbone interact. energy: -0.556 local terms energy: -179.759978 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -25.626 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: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -411.374859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.374859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.374859 (E_RNA) where: Base-Base interactions energy: -240.323 where: short stacking energy: -107.687 Base-Backbone interact. energy: 2.076 local terms energy: -173.127822 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -15.524 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: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -238.520270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.520270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.520270 (E_RNA) where: Base-Base interactions energy: -101.639 where: short stacking energy: -76.766 Base-Backbone interact. energy: 1.860 local terms energy: -138.741551 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -8.159 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -295.779000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.779000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.779000 (E_RNA) where: Base-Base interactions energy: -152.575 where: short stacking energy: -73.175 Base-Backbone interact. energy: -0.597 local terms energy: -142.606252 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -6.426 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: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -196.077841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.077841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.077841 (E_RNA) where: Base-Base interactions energy: -75.923 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.950 local terms energy: -119.205385 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: 3.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -654.517926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.517926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.517926 (E_RNA) where: Base-Base interactions energy: -421.554 where: short stacking energy: -217.629 Base-Backbone interact. energy: -0.195 local terms energy: -232.768571 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -65.171 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: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -642.146160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.146160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.146160 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -189.427 Base-Backbone interact. energy: -0.859 local terms energy: -203.150328 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -611.460076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.460076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.460076 (E_RNA) where: Base-Base interactions energy: -401.819 where: short stacking energy: -183.634 Base-Backbone interact. energy: -1.040 local terms energy: -208.601350 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -53.376 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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -657.184653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.184653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.184653 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -195.962 Base-Backbone interact. energy: -1.153 local terms energy: -214.487257 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -518.585123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.585123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.585123 (E_RNA) where: Base-Base interactions energy: -328.048 where: short stacking energy: -172.370 Base-Backbone interact. energy: -1.394 local terms energy: -189.142467 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -479.779162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.779162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.779162 (E_RNA) where: Base-Base interactions energy: -298.926 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.723 local terms energy: -180.130547 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -438.383822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.383822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.383822 (E_RNA) where: Base-Base interactions energy: -266.333 where: short stacking energy: -123.397 Base-Backbone interact. energy: 0.628 local terms energy: -172.679105 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -41.422 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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -297.863139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.863139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.863139 (E_RNA) where: Base-Base interactions energy: -159.926 where: short stacking energy: -99.459 Base-Backbone interact. energy: 0.788 local terms energy: -138.725093 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -212.545927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.545927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.545927 (E_RNA) where: Base-Base interactions energy: -80.627 where: short stacking energy: -60.632 Base-Backbone interact. energy: 0.506 local terms energy: -132.425011 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: 2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -200.168411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.168411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.168411 (E_RNA) where: Base-Base interactions energy: -67.001 where: short stacking energy: -59.052 Base-Backbone interact. energy: -1.304 local terms energy: -131.863023 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -678.178855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.178855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.178855 (E_RNA) where: Base-Base interactions energy: -460.443 where: short stacking energy: -193.468 Base-Backbone interact. energy: -0.457 local terms energy: -217.278309 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -658.217580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.217580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.217580 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -206.344 Base-Backbone interact. energy: -0.373 local terms energy: -237.612577 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -65.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -676.015932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.015932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.015932 (E_RNA) where: Base-Base interactions energy: -462.477 where: short stacking energy: -200.652 Base-Backbone interact. energy: -1.037 local terms energy: -212.501095 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -572.589470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.589470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589470 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -167.113 Base-Backbone interact. energy: -1.249 local terms energy: -204.063235 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -53.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -449.452529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.452529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.452529 (E_RNA) where: Base-Base interactions energy: -272.338 where: short stacking energy: -113.695 Base-Backbone interact. energy: -0.583 local terms energy: -176.531215 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -495.915415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.915415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.915415 (E_RNA) where: Base-Base interactions energy: -312.259 where: short stacking energy: -155.684 Base-Backbone interact. energy: 0.824 local terms energy: -184.480181 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -40.829 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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -364.691297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.691297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.691297 (E_RNA) where: Base-Base interactions energy: -205.415 where: short stacking energy: -107.373 Base-Backbone interact. energy: -0.649 local terms energy: -158.627781 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -232.496828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.496828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.496828 (E_RNA) where: Base-Base interactions energy: -91.408 where: short stacking energy: -68.950 Base-Backbone interact. energy: -1.084 local terms energy: -140.004613 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: 0.183 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: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -241.863108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.863108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.863108 (E_RNA) where: Base-Base interactions energy: -116.521 where: short stacking energy: -65.374 Base-Backbone interact. energy: 1.021 local terms energy: -126.362976 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: 2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -230.109036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.109036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.109036 (E_RNA) where: Base-Base interactions energy: -104.195 where: short stacking energy: -73.256 Base-Backbone interact. energy: -0.702 local terms energy: -125.211532 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -668.320663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.320663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.320663 (E_RNA) where: Base-Base interactions energy: -456.609 where: short stacking energy: -193.416 Base-Backbone interact. energy: 0.174 local terms energy: -211.885631 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -668.108560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.108560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.108560 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -199.384 Base-Backbone interact. energy: -0.614 local terms energy: -237.521618 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -684.162098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.162098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.162098 (E_RNA) where: Base-Base interactions energy: -451.934 where: short stacking energy: -201.798 Base-Backbone interact. energy: -0.370 local terms energy: -231.858250 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -64.089 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: 17 Temperature: 1.050000 Total energy: -575.762622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.762622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.762622 (E_RNA) where: Base-Base interactions energy: -365.893 where: short stacking energy: -175.368 Base-Backbone interact. energy: -1.110 local terms energy: -208.759826 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -491.051995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.051995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.051995 (E_RNA) where: Base-Base interactions energy: -301.115 where: short stacking energy: -145.973 Base-Backbone interact. energy: 0.322 local terms energy: -190.258750 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -33.280 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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -502.305490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.305490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.305490 (E_RNA) where: Base-Base interactions energy: -315.628 where: short stacking energy: -156.526 Base-Backbone interact. energy: 0.269 local terms energy: -186.947056 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -39.399 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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -385.459529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.459529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.459529 (E_RNA) where: Base-Base interactions energy: -221.220 where: short stacking energy: -115.473 Base-Backbone interact. energy: -1.169 local terms energy: -163.070079 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -252.303252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.303252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.303252 (E_RNA) where: Base-Base interactions energy: -108.669 where: short stacking energy: -63.627 Base-Backbone interact. energy: -0.391 local terms energy: -143.242371 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: 0.945 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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -195.896684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.896684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.896684 (E_RNA) where: Base-Base interactions energy: -79.466 where: short stacking energy: -58.443 Base-Backbone interact. energy: -1.737 local terms energy: -114.693855 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: 4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -198.285225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.285225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.285225 (E_RNA) where: Base-Base interactions energy: -60.579 where: short stacking energy: -54.746 Base-Backbone interact. energy: 0.230 local terms energy: -137.935996 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: 0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -700.738062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.738062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.738062 (E_RNA) where: Base-Base interactions energy: -450.083 where: short stacking energy: -232.644 Base-Backbone interact. energy: -1.263 local terms energy: -249.391920 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -65.983 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -659.873393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.873393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.873393 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -188.818 Base-Backbone interact. energy: -0.679 local terms energy: -221.287198 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -51.582 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -662.387051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.387051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.387051 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -201.550 Base-Backbone interact. energy: -0.207 local terms energy: -231.214349 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -57.903 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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -562.001131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.001131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001131 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -171.785 Base-Backbone interact. energy: -0.915 local terms energy: -193.610332 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -45.187 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -559.156933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.156933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156933 (E_RNA) where: Base-Base interactions energy: -361.186 where: short stacking energy: -183.779 Base-Backbone interact. energy: -0.727 local terms energy: -197.243987 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -479.811337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.811337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.811337 (E_RNA) where: Base-Base interactions energy: -299.414 where: short stacking energy: -119.517 Base-Backbone interact. energy: 0.035 local terms energy: -180.432532 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -307.179767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.179767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.179767 (E_RNA) where: Base-Base interactions energy: -154.472 where: short stacking energy: -81.558 Base-Backbone interact. energy: -1.132 local terms energy: -151.576358 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -225.759180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.759180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.759180 (E_RNA) where: Base-Base interactions energy: -94.264 where: short stacking energy: -81.214 Base-Backbone interact. energy: 2.338 local terms energy: -133.833310 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -12.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -210.620059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.620059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.620059 (E_RNA) where: Base-Base interactions energy: -88.053 where: short stacking energy: -50.524 Base-Backbone interact. energy: -1.213 local terms energy: -121.354148 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: 15.596 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: 18 Temperature: 1.350000 Total energy: -206.094750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.094750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.094750 (E_RNA) where: Base-Base interactions energy: -90.241 where: short stacking energy: -71.983 Base-Backbone interact. energy: -0.706 local terms energy: -115.147578 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: 2.387 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: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -705.215283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.215283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.215283 (E_RNA) where: Base-Base interactions energy: -459.045 where: short stacking energy: -236.309 Base-Backbone interact. energy: 0.609 local terms energy: -246.779893 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -686.196554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.196554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.196554 (E_RNA) where: Base-Base interactions energy: -447.826 where: short stacking energy: -221.257 Base-Backbone interact. energy: -0.147 local terms energy: -238.222980 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -69.002 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: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -636.562918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.562918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.562918 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -182.551 Base-Backbone interact. energy: 2.559 local terms energy: -206.508121 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -626.158623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.158623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.158623 (E_RNA) where: Base-Base interactions energy: -405.377 where: short stacking energy: -186.875 Base-Backbone interact. energy: 0.885 local terms energy: -221.666964 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -48.207 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -56.470 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: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -555.232437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.232437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.232437 (E_RNA) where: Base-Base interactions energy: -359.110 where: short stacking energy: -162.903 Base-Backbone interact. energy: 2.198 local terms energy: -198.320440 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -475.293282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.293282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.293282 (E_RNA) where: Base-Base interactions energy: -313.147 where: short stacking energy: -132.500 Base-Backbone interact. energy: -1.467 local terms energy: -160.679416 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -305.399489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.399489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.399489 (E_RNA) where: Base-Base interactions energy: -155.730 where: short stacking energy: -115.117 Base-Backbone interact. energy: -0.311 local terms energy: -149.358412 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -18.548 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: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -232.725210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.725210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.725210 (E_RNA) where: Base-Base interactions energy: -93.936 where: short stacking energy: -76.409 Base-Backbone interact. energy: -0.626 local terms energy: -138.162701 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -2.111 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: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -207.346980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.346980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.346980 (E_RNA) where: Base-Base interactions energy: -62.941 where: short stacking energy: -44.953 Base-Backbone interact. energy: -0.074 local terms energy: -144.331660 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -45.403 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -196.291827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.291827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.291827 (E_RNA) where: Base-Base interactions energy: -62.289 where: short stacking energy: -60.201 Base-Backbone interact. energy: -1.941 local terms energy: -132.061698 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: 1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -699.717743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.717743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.717743 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -226.935 Base-Backbone interact. energy: -1.120 local terms energy: -261.698200 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -57.079 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -691.885647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.885647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.885647 (E_RNA) where: Base-Base interactions energy: -457.179 where: short stacking energy: -216.931 Base-Backbone interact. energy: -0.868 local terms energy: -233.839111 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -60.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -618.815052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.815052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.815052 (E_RNA) where: Base-Base interactions energy: -415.824 where: short stacking energy: -190.324 Base-Backbone interact. energy: 1.686 local terms energy: -204.676909 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -54.181 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -614.140165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.140165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.140165 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -178.785 Base-Backbone interact. energy: -0.668 local terms energy: -204.482734 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -44.677 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: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -531.803163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.803163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.803163 (E_RNA) where: Base-Base interactions energy: -336.929 where: short stacking energy: -158.634 Base-Backbone interact. energy: -1.315 local terms energy: -193.559468 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -431.242356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.242356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.242356 (E_RNA) where: Base-Base interactions energy: -264.900 where: short stacking energy: -112.632 Base-Backbone interact. energy: -0.024 local terms energy: -166.318374 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -245.325235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.325235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.325235 (E_RNA) where: Base-Base interactions energy: -94.026 where: short stacking energy: -68.707 Base-Backbone interact. energy: 0.717 local terms energy: -152.015642 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -1.329 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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -227.722955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.722955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.722955 (E_RNA) where: Base-Base interactions energy: -85.096 where: short stacking energy: -75.776 Base-Backbone interact. energy: 1.646 local terms energy: -144.272927 where: bonds (distance) C4'-P energy: -50.744 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -6.911 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: 20 Temperature: 1.300000 Total energy: -214.191043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.191043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.191043 (E_RNA) where: Base-Base interactions energy: -85.838 where: short stacking energy: -61.603 Base-Backbone interact. energy: 4.506 local terms energy: -132.858355 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.708 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: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -243.698481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.698481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.698481 (E_RNA) where: Base-Base interactions energy: -94.135 where: short stacking energy: -65.477 Base-Backbone interact. energy: 0.567 local terms energy: -150.130539 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -8.620 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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -673.951853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.951853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.951853 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -231.934 Base-Backbone interact. energy: -0.288 local terms energy: -234.271686 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -65.894 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: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -703.586643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.586643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.586643 (E_RNA) where: Base-Base interactions energy: -464.844 where: short stacking energy: -224.948 Base-Backbone interact. energy: -0.217 local terms energy: -238.524920 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -66.220 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: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -603.714606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.714606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.714606 (E_RNA) where: Base-Base interactions energy: -392.160 where: short stacking energy: -176.169 Base-Backbone interact. energy: -0.169 local terms energy: -211.385663 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -593.889560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.889560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.889560 (E_RNA) where: Base-Base interactions energy: -393.214 where: short stacking energy: -176.711 Base-Backbone interact. energy: -1.398 local terms energy: -199.277597 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -31.060 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -533.819214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.819214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.819214 (E_RNA) where: Base-Base interactions energy: -337.545 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.937 local terms energy: -195.336555 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -47.247 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -42.628 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: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -419.365944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.365944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.365944 (E_RNA) where: Base-Base interactions energy: -256.721 where: short stacking energy: -130.258 Base-Backbone interact. energy: -0.881 local terms energy: -161.764190 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -28.039 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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -259.531496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.531496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.531496 (E_RNA) where: Base-Base interactions energy: -101.775 where: short stacking energy: -91.843 Base-Backbone interact. energy: -0.653 local terms energy: -157.104210 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -53.853 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -296.180947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.180947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.180947 (E_RNA) where: Base-Base interactions energy: -126.734 where: short stacking energy: -84.435 Base-Backbone interact. energy: -1.061 local terms energy: -168.385761 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -216.874988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.874988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.874988 (E_RNA) where: Base-Base interactions energy: -79.773 where: short stacking energy: -79.466 Base-Backbone interact. energy: -0.377 local terms energy: -136.725199 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -197.600660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.600660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.600660 (E_RNA) where: Base-Base interactions energy: -79.508 where: short stacking energy: -72.728 Base-Backbone interact. energy: -0.639 local terms energy: -117.453367 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: 1.502 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: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -708.978426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.978426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.978426 (E_RNA) where: Base-Base interactions energy: -463.599 where: short stacking energy: -221.192 Base-Backbone interact. energy: -0.322 local terms energy: -245.057417 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -665.737230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.737230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.737230 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -201.509 Base-Backbone interact. energy: -0.757 local terms energy: -228.104079 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -59.586 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -601.853625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.853625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.853625 (E_RNA) where: Base-Base interactions energy: -406.772 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.128 local terms energy: -194.952839 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -563.546799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.546799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.546799 (E_RNA) where: Base-Base interactions energy: -360.090 where: short stacking energy: -162.519 Base-Backbone interact. energy: -2.384 local terms energy: -201.073367 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -37.574 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: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -528.140302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.140302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.140302 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -162.035 Base-Backbone interact. energy: 1.154 local terms energy: -200.878228 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -420.857838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.857838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.857838 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -135.775 Base-Backbone interact. energy: -1.806 local terms energy: -165.735663 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -20.106 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: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -280.456318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.456318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.456318 (E_RNA) where: Base-Base interactions energy: -129.951 where: short stacking energy: -84.278 Base-Backbone interact. energy: 0.195 local terms energy: -150.699955 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -255.557789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.557789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.557789 (E_RNA) where: Base-Base interactions energy: -118.382 where: short stacking energy: -100.275 Base-Backbone interact. energy: 1.273 local terms energy: -138.449149 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -8.254 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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -222.576379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.576379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.576379 (E_RNA) where: Base-Base interactions energy: -83.904 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.900 local terms energy: -137.772542 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -201.162542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.162542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.162542 (E_RNA) where: Base-Base interactions energy: -80.691 where: short stacking energy: -60.921 Base-Backbone interact. energy: 0.493 local terms energy: -120.964630 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -0.522 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: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -729.122473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.122473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.122473 (E_RNA) where: Base-Base interactions energy: -477.671 where: short stacking energy: -224.917 Base-Backbone interact. energy: -1.010 local terms energy: -250.441717 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -675.910754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.910754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.910754 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -214.394 Base-Backbone interact. energy: -0.389 local terms energy: -233.475427 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -630.246144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.246144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.246144 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -186.336 Base-Backbone interact. energy: -0.392 local terms energy: -217.978420 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -561.582037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.582037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.582037 (E_RNA) where: Base-Base interactions energy: -358.060 where: short stacking energy: -167.942 Base-Backbone interact. energy: 0.638 local terms energy: -204.160108 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -504.317856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.317856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.317856 (E_RNA) where: Base-Base interactions energy: -314.063 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.192 local terms energy: -190.062630 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -28.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -421.074550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.074550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.074550 (E_RNA) where: Base-Base interactions energy: -244.796 where: short stacking energy: -124.069 Base-Backbone interact. energy: 3.522 local terms energy: -179.800818 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -297.469701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.469701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.469701 (E_RNA) where: Base-Base interactions energy: -136.360 where: short stacking energy: -105.387 Base-Backbone interact. energy: 0.448 local terms energy: -161.557463 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -222.755376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.755376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.755376 (E_RNA) where: Base-Base interactions energy: -85.323 where: short stacking energy: -75.291 Base-Backbone interact. energy: -0.313 local terms energy: -137.119265 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -224.953464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.953464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.953464 (E_RNA) where: Base-Base interactions energy: -94.619 where: short stacking energy: -69.201 Base-Backbone interact. energy: -0.423 local terms energy: -129.910650 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -0.743 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -235.562905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.562905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.562905 (E_RNA) where: Base-Base interactions energy: -92.634 where: short stacking energy: -75.354 Base-Backbone interact. energy: 3.440 local terms energy: -146.369088 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -698.058016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.058016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.058016 (E_RNA) where: Base-Base interactions energy: -462.735 where: short stacking energy: -215.658 Base-Backbone interact. energy: 0.153 local terms energy: -235.476239 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -68.367 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: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -701.056712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.056712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.056712 (E_RNA) where: Base-Base interactions energy: -458.411 where: short stacking energy: -211.967 Base-Backbone interact. energy: -0.255 local terms energy: -242.390883 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -60.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -607.750490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.750490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.750490 (E_RNA) where: Base-Base interactions energy: -397.189 where: short stacking energy: -185.555 Base-Backbone interact. energy: -2.363 local terms energy: -208.198150 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -46.875 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: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -564.224009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.224009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224009 (E_RNA) where: Base-Base interactions energy: -370.522 where: short stacking energy: -175.914 Base-Backbone interact. energy: -0.993 local terms energy: -192.708688 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -518.176077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.176077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.176077 (E_RNA) where: Base-Base interactions energy: -337.461 where: short stacking energy: -174.601 Base-Backbone interact. energy: -0.460 local terms energy: -180.254782 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -35.450 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -418.581086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.581086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.581086 (E_RNA) where: Base-Base interactions energy: -253.497 where: short stacking energy: -132.424 Base-Backbone interact. energy: -0.696 local terms energy: -164.387672 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -338.468820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.468820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.468820 (E_RNA) where: Base-Base interactions energy: -172.219 where: short stacking energy: -105.436 Base-Backbone interact. energy: -1.635 local terms energy: -164.614644 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -17.691 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -230.009846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.009846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.009846 (E_RNA) where: Base-Base interactions energy: -86.684 where: short stacking energy: -84.327 Base-Backbone interact. energy: 2.008 local terms energy: -145.334069 where: bonds (distance) C4'-P energy: -38.536 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -9.276 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: 24 Temperature: 1.300000 Total energy: -236.660904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.660904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.660904 (E_RNA) where: Base-Base interactions energy: -76.285 where: short stacking energy: -76.291 Base-Backbone interact. energy: -0.441 local terms energy: -159.935347 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -10.628 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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -194.679687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.679687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.679687 (E_RNA) where: Base-Base interactions energy: -68.749 where: short stacking energy: -56.563 Base-Backbone interact. energy: 1.442 local terms energy: -127.372239 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -737.232698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.232698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.232698 (E_RNA) where: Base-Base interactions energy: -485.358 where: short stacking energy: -235.828 Base-Backbone interact. energy: -0.096 local terms energy: -251.778729 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -74.966 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -707.282472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.282472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.282472 (E_RNA) where: Base-Base interactions energy: -470.117 where: short stacking energy: -210.196 Base-Backbone interact. energy: 0.272 local terms energy: -237.437088 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -62.723 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: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -607.905856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.905856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.905856 (E_RNA) where: Base-Base interactions energy: -381.216 where: short stacking energy: -176.766 Base-Backbone interact. energy: 1.475 local terms energy: -228.165360 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -558.347958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.347958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347958 (E_RNA) where: Base-Base interactions energy: -357.401 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.787 local terms energy: -200.160464 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -23.088 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: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -523.093533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.093533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.093533 (E_RNA) where: Base-Base interactions energy: -322.841 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.680 local terms energy: -199.573137 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -26.437 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: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -412.762318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.762318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.762318 (E_RNA) where: Base-Base interactions energy: -232.678 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.767 local terms energy: -179.316755 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -25.587 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: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -340.049207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.049207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.049207 (E_RNA) where: Base-Base interactions energy: -190.047 where: short stacking energy: -98.796 Base-Backbone interact. energy: -0.159 local terms energy: -149.842880 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -9.795 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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -241.913638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.913638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.913638 (E_RNA) where: Base-Base interactions energy: -114.227 where: short stacking energy: -102.593 Base-Backbone interact. energy: -1.219 local terms energy: -126.468148 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -232.819513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.819513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.819513 (E_RNA) where: Base-Base interactions energy: -106.807 where: short stacking energy: -74.585 Base-Backbone interact. energy: 0.418 local terms energy: -126.431106 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -204.332043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.332043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.332043 (E_RNA) where: Base-Base interactions energy: -73.462 where: short stacking energy: -73.462 Base-Backbone interact. energy: 0.011 local terms energy: -130.880442 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -732.753701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.753701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.753701 (E_RNA) where: Base-Base interactions energy: -486.822 where: short stacking energy: -241.113 Base-Backbone interact. energy: -1.290 local terms energy: -244.641565 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -73.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -706.788613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.788613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.788613 (E_RNA) where: Base-Base interactions energy: -466.465 where: short stacking energy: -211.602 Base-Backbone interact. energy: -1.185 local terms energy: -239.138705 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -613.671957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.671957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.671957 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -178.510 Base-Backbone interact. energy: -1.318 local terms energy: -212.964925 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -586.867128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.867128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.867128 (E_RNA) where: Base-Base interactions energy: -377.819 where: short stacking energy: -165.069 Base-Backbone interact. energy: -1.567 local terms energy: -207.480935 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -509.438351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.438351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.438351 (E_RNA) where: Base-Base interactions energy: -317.711 where: short stacking energy: -158.130 Base-Backbone interact. energy: 1.690 local terms energy: -193.417346 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -443.649295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.649295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.649295 (E_RNA) where: Base-Base interactions energy: -254.612 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.753 local terms energy: -188.284383 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -27.669 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: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -399.793967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.793967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.793967 (E_RNA) where: Base-Base interactions energy: -234.927 where: short stacking energy: -127.320 Base-Backbone interact. energy: -0.728 local terms energy: -164.138441 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -223.353105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.353105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.353105 (E_RNA) where: Base-Base interactions energy: -82.387 where: short stacking energy: -75.368 Base-Backbone interact. energy: -1.613 local terms energy: -139.353930 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -208.405921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.405921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.405921 (E_RNA) where: Base-Base interactions energy: -78.883 where: short stacking energy: -61.380 Base-Backbone interact. energy: -0.437 local terms energy: -129.086098 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -191.748434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.748434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.748434 (E_RNA) where: Base-Base interactions energy: -70.309 where: short stacking energy: -64.209 Base-Backbone interact. energy: -0.975 local terms energy: -120.464444 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -734.811978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.811978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.811978 (E_RNA) where: Base-Base interactions energy: -481.892 where: short stacking energy: -224.483 Base-Backbone interact. energy: -1.735 local terms energy: -251.185621 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -69.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -694.886301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.886301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.886301 (E_RNA) where: Base-Base interactions energy: -473.375 where: short stacking energy: -209.759 Base-Backbone interact. energy: 1.656 local terms energy: -223.167189 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -60.379 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: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -616.958913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.958913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.958913 (E_RNA) where: Base-Base interactions energy: -408.076 where: short stacking energy: -179.137 Base-Backbone interact. energy: -0.637 local terms energy: -208.246445 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -571.992484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.992484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.992484 (E_RNA) where: Base-Base interactions energy: -379.952 where: short stacking energy: -179.631 Base-Backbone interact. energy: 1.556 local terms energy: -193.596449 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -27.391 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: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -467.246556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.246556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.246556 (E_RNA) where: Base-Base interactions energy: -287.756 where: short stacking energy: -137.575 Base-Backbone interact. energy: -0.957 local terms energy: -178.534007 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -411.590487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.590487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.590487 (E_RNA) where: Base-Base interactions energy: -234.733 where: short stacking energy: -108.142 Base-Backbone interact. energy: 1.049 local terms energy: -177.906191 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -18.804 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: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -425.720231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.720231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.720231 (E_RNA) where: Base-Base interactions energy: -266.458 where: short stacking energy: -117.178 Base-Backbone interact. energy: -0.442 local terms energy: -158.820204 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -239.597562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.597562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.597562 (E_RNA) where: Base-Base interactions energy: -98.126 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.591 local terms energy: -140.879867 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -14.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -210.655498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.655498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.655498 (E_RNA) where: Base-Base interactions energy: -74.800 where: short stacking energy: -55.673 Base-Backbone interact. energy: 2.253 local terms energy: -138.108151 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: 1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -189.457470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.457470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.457470 (E_RNA) where: Base-Base interactions energy: -64.294 where: short stacking energy: -59.382 Base-Backbone interact. energy: -0.124 local terms energy: -125.039522 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: 6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -729.420506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.420506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.420506 (E_RNA) where: Base-Base interactions energy: -483.386 where: short stacking energy: -219.557 Base-Backbone interact. energy: -0.942 local terms energy: -245.092620 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -71.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -710.654448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.654448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.654448 (E_RNA) where: Base-Base interactions energy: -478.758 where: short stacking energy: -207.806 Base-Backbone interact. energy: 0.104 local terms energy: -231.999624 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -35.867 tors. eta vs tors. theta energy: -61.641 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -620.542554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.542554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.542554 (E_RNA) where: Base-Base interactions energy: -405.221 where: short stacking energy: -175.481 Base-Backbone interact. energy: -0.350 local terms energy: -214.971297 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -28.982 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: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -575.443436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.443436 (E_RNA) where: Base-Base interactions energy: -371.232 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.530 local terms energy: -203.681478 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -463.218994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.218994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.218994 (E_RNA) where: Base-Base interactions energy: -275.568 where: short stacking energy: -139.782 Base-Backbone interact. energy: -1.187 local terms energy: -186.463772 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -422.104301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.104301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.104301 (E_RNA) where: Base-Base interactions energy: -254.811 where: short stacking energy: -112.787 Base-Backbone interact. energy: 0.041 local terms energy: -167.333989 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -13.173 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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -446.846248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.846248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.846248 (E_RNA) where: Base-Base interactions energy: -273.909 where: short stacking energy: -121.169 Base-Backbone interact. energy: -0.297 local terms energy: -172.640365 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -225.903029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.903029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.903029 (E_RNA) where: Base-Base interactions energy: -91.017 where: short stacking energy: -51.267 Base-Backbone interact. energy: -0.596 local terms energy: -134.290471 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -49.404 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -218.804792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.804792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.804792 (E_RNA) where: Base-Base interactions energy: -84.299 where: short stacking energy: -55.858 Base-Backbone interact. energy: 0.099 local terms energy: -134.605016 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -39.684 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: 1.456 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: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -190.454081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.454081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.454081 (E_RNA) where: Base-Base interactions energy: -72.855 where: short stacking energy: -66.162 Base-Backbone interact. energy: 1.515 local terms energy: -119.113730 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -1.825 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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -731.235621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.235621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.235621 (E_RNA) where: Base-Base interactions energy: -491.487 where: short stacking energy: -236.394 Base-Backbone interact. energy: -0.651 local terms energy: -239.097191 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -72.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -709.809667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.809667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.809667 (E_RNA) where: Base-Base interactions energy: -466.239 where: short stacking energy: -225.397 Base-Backbone interact. energy: -0.421 local terms energy: -243.149823 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -646.977645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.977645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.977645 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -195.475 Base-Backbone interact. energy: -0.516 local terms energy: -220.212186 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -563.901003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.901003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901003 (E_RNA) where: Base-Base interactions energy: -356.966 where: short stacking energy: -165.714 Base-Backbone interact. energy: 0.635 local terms energy: -207.570076 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -463.413232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.413232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.413232 (E_RNA) where: Base-Base interactions energy: -286.161 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.890 local terms energy: -176.362374 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -36.737 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -535.486333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.486333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.486333 (E_RNA) where: Base-Base interactions energy: -329.702 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.706 local terms energy: -205.078402 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -44.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -393.047553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.047553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.047553 (E_RNA) where: Base-Base interactions energy: -221.803 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.890 local terms energy: -170.354370 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -230.054586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.054586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.054586 (E_RNA) where: Base-Base interactions energy: -101.274 where: short stacking energy: -57.792 Base-Backbone interact. energy: -0.035 local terms energy: -128.745121 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -18.786 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: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -213.611427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.611427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.611427 (E_RNA) where: Base-Base interactions energy: -77.575 where: short stacking energy: -61.452 Base-Backbone interact. energy: -0.542 local terms energy: -135.494559 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: 1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -196.088408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.088408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.088408 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -52.910 Base-Backbone interact. energy: -0.093 local terms energy: -132.580199 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: 4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -736.925665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.925665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.925665 (E_RNA) where: Base-Base interactions energy: -486.043 where: short stacking energy: -236.647 Base-Backbone interact. energy: -0.466 local terms energy: -250.416735 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -69.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -705.833115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.833115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.833115 (E_RNA) where: Base-Base interactions energy: -463.455 where: short stacking energy: -227.795 Base-Backbone interact. energy: -0.163 local terms energy: -242.214546 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -65.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -659.517056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.517056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.517056 (E_RNA) where: Base-Base interactions energy: -412.529 where: short stacking energy: -196.355 Base-Backbone interact. energy: -0.112 local terms energy: -246.876465 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -63.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -588.945474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.945474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.945474 (E_RNA) where: Base-Base interactions energy: -359.336 where: short stacking energy: -161.781 Base-Backbone interact. energy: -1.102 local terms energy: -228.506760 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -558.396697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.396697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396697 (E_RNA) where: Base-Base interactions energy: -351.699 where: short stacking energy: -174.111 Base-Backbone interact. energy: 0.750 local terms energy: -207.447845 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -425.914625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.914625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.914625 (E_RNA) where: Base-Base interactions energy: -251.200 where: short stacking energy: -125.110 Base-Backbone interact. energy: -0.038 local terms energy: -174.677219 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -31.392 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -366.382157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.382157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.382157 (E_RNA) where: Base-Base interactions energy: -219.744 where: short stacking energy: -113.426 Base-Backbone interact. energy: -1.225 local terms energy: -145.412722 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -274.910468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.910468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.910468 (E_RNA) where: Base-Base interactions energy: -139.360 where: short stacking energy: -69.986 Base-Backbone interact. energy: 1.243 local terms energy: -136.793378 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: 6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -225.939222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.939222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.939222 (E_RNA) where: Base-Base interactions energy: -83.353 where: short stacking energy: -74.276 Base-Backbone interact. energy: 1.431 local terms energy: -144.017715 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -12.596 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: 30 Temperature: 1.350000 Total energy: -209.288783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.288783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.288783 (E_RNA) where: Base-Base interactions energy: -75.737 where: short stacking energy: -55.382 Base-Backbone interact. energy: 1.107 local terms energy: -134.658603 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: 5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -737.875245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.875245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.875245 (E_RNA) where: Base-Base interactions energy: -500.559 where: short stacking energy: -233.316 Base-Backbone interact. energy: -0.267 local terms energy: -237.049130 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -75.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -724.527186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.527186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.527186 (E_RNA) where: Base-Base interactions energy: -500.087 where: short stacking energy: -227.116 Base-Backbone interact. energy: -0.252 local terms energy: -224.187901 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -67.936 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -694.173860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.173860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.173860 (E_RNA) where: Base-Base interactions energy: -463.996 where: short stacking energy: -224.973 Base-Backbone interact. energy: -0.529 local terms energy: -229.648232 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -66.017 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: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -570.803346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.803346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.803346 (E_RNA) where: Base-Base interactions energy: -364.513 where: short stacking energy: -160.760 Base-Backbone interact. energy: 3.568 local terms energy: -209.858869 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -552.007620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.007620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.007620 (E_RNA) where: Base-Base interactions energy: -347.028 where: short stacking energy: -161.895 Base-Backbone interact. energy: 0.051 local terms energy: -205.030791 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -419.351397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.351397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.351397 (E_RNA) where: Base-Base interactions energy: -244.404 where: short stacking energy: -121.198 Base-Backbone interact. energy: 0.361 local terms energy: -175.308627 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -27.992 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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -389.814869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.814869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.814869 (E_RNA) where: Base-Base interactions energy: -217.958 where: short stacking energy: -119.092 Base-Backbone interact. energy: 1.366 local terms energy: -173.221949 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -277.889523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.889523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889523 (E_RNA) where: Base-Base interactions energy: -143.187 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.191 local terms energy: -134.512256 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -7.346 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: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -231.168538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.168538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.168538 (E_RNA) where: Base-Base interactions energy: -91.282 where: short stacking energy: -66.741 Base-Backbone interact. energy: 4.141 local terms energy: -144.027169 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: 3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -190.625340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.625340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.625340 (E_RNA) where: Base-Base interactions energy: -66.980 where: short stacking energy: -59.627 Base-Backbone interact. energy: -2.786 local terms energy: -120.859239 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -38.962 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: 5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -745.942025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.942025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.942025 (E_RNA) where: Base-Base interactions energy: -492.487 where: short stacking energy: -235.918 Base-Backbone interact. energy: -0.352 local terms energy: -253.103379 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -69.785 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -729.197028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.197028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.197028 (E_RNA) where: Base-Base interactions energy: -486.033 where: short stacking energy: -234.872 Base-Backbone interact. energy: 0.525 local terms energy: -243.688832 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -70.614 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -712.694594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.694594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.694594 (E_RNA) where: Base-Base interactions energy: -494.302 where: short stacking energy: -230.547 Base-Backbone interact. energy: 0.440 local terms energy: -218.831933 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -64.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -549.877469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.877469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.877469 (E_RNA) where: Base-Base interactions energy: -333.307 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.677 local terms energy: -215.894388 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -564.774888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.774888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774888 (E_RNA) where: Base-Base interactions energy: -375.048 where: short stacking energy: -180.972 Base-Backbone interact. energy: -1.101 local terms energy: -188.625158 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -452.387047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.387047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.387047 (E_RNA) where: Base-Base interactions energy: -280.861 where: short stacking energy: -142.199 Base-Backbone interact. energy: -0.227 local terms energy: -171.299420 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -27.655 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: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -404.370666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.370666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.370666 (E_RNA) where: Base-Base interactions energy: -219.266 where: short stacking energy: -107.236 Base-Backbone interact. energy: -1.941 local terms energy: -183.163945 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -19.070 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -230.129085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.129085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.129085 (E_RNA) where: Base-Base interactions energy: -90.586 where: short stacking energy: -70.266 Base-Backbone interact. energy: -0.773 local terms energy: -138.770097 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: 1.047 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: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -215.147769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.147769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.147769 (E_RNA) where: Base-Base interactions energy: -71.818 where: short stacking energy: -66.408 Base-Backbone interact. energy: -1.781 local terms energy: -141.548625 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -210.708531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.708531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.708531 (E_RNA) where: Base-Base interactions energy: -81.866 where: short stacking energy: -57.294 Base-Backbone interact. energy: 0.802 local terms energy: -129.645189 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: 2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -745.025084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.025084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.025084 (E_RNA) where: Base-Base interactions energy: -496.725 where: short stacking energy: -222.130 Base-Backbone interact. energy: -0.477 local terms energy: -247.823668 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -71.772 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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -741.811159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.811159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.811159 (E_RNA) where: Base-Base interactions energy: -514.034 where: short stacking energy: -226.357 Base-Backbone interact. energy: -0.335 local terms energy: -227.442978 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -63.669 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -700.857718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.857718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.857718 (E_RNA) where: Base-Base interactions energy: -468.802 where: short stacking energy: -226.292 Base-Backbone interact. energy: -0.391 local terms energy: -231.664164 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -67.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -552.660250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.660250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.660250 (E_RNA) where: Base-Base interactions energy: -348.457 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.439 local terms energy: -203.763531 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -46.925 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: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -554.777087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.777087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.777087 (E_RNA) where: Base-Base interactions energy: -350.681 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.239 local terms energy: -203.856657 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -28.977 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: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -463.062691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.062691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.062691 (E_RNA) where: Base-Base interactions energy: -298.247 where: short stacking energy: -136.746 Base-Backbone interact. energy: 0.566 local terms energy: -165.381892 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -411.145505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.145505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.145505 (E_RNA) where: Base-Base interactions energy: -245.565 where: short stacking energy: -112.393 Base-Backbone interact. energy: -0.645 local terms energy: -164.934896 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -15.277 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -227.628505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.628505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.628505 (E_RNA) where: Base-Base interactions energy: -77.013 where: short stacking energy: -69.917 Base-Backbone interact. energy: -0.493 local terms energy: -150.122659 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -7.048 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: 33 Temperature: 1.300000 Total energy: -224.944121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.944121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.944121 (E_RNA) where: Base-Base interactions energy: -85.559 where: short stacking energy: -82.220 Base-Backbone interact. energy: 0.796 local terms energy: -140.180881 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -2.229 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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -200.150304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.150304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.150304 (E_RNA) where: Base-Base interactions energy: -65.907 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.646 local terms energy: -133.597931 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -770.888029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.888029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.888029 (E_RNA) where: Base-Base interactions energy: -524.365 where: short stacking energy: -241.029 Base-Backbone interact. energy: -0.200 local terms energy: -246.322533 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -74.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -719.809651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.809651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.809651 (E_RNA) where: Base-Base interactions energy: -471.971 where: short stacking energy: -232.231 Base-Backbone interact. energy: -0.357 local terms energy: -247.481056 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -73.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -712.849144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.849144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.849144 (E_RNA) where: Base-Base interactions energy: -478.255 where: short stacking energy: -236.341 Base-Backbone interact. energy: -1.124 local terms energy: -233.469747 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -71.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -551.547577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.547577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.547577 (E_RNA) where: Base-Base interactions energy: -362.257 where: short stacking energy: -174.736 Base-Backbone interact. energy: -0.765 local terms energy: -188.525310 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -43.608 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -554.532712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.532712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.532712 (E_RNA) where: Base-Base interactions energy: -376.229 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.248 local terms energy: -178.054989 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -460.796806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.796806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.796806 (E_RNA) where: Base-Base interactions energy: -285.722 where: short stacking energy: -138.438 Base-Backbone interact. energy: 0.178 local terms energy: -175.252966 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -26.287 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: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -422.654862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.654862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.654862 (E_RNA) where: Base-Base interactions energy: -243.456 where: short stacking energy: -123.271 Base-Backbone interact. energy: -1.231 local terms energy: -177.967151 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -29.895 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: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -282.813612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.813612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.813612 (E_RNA) where: Base-Base interactions energy: -138.141 where: short stacking energy: -76.760 Base-Backbone interact. energy: -1.268 local terms energy: -143.404534 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -8.593 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: 34 Temperature: 1.300000 Total energy: -278.195145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.195145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.195145 (E_RNA) where: Base-Base interactions energy: -132.913 where: short stacking energy: -88.522 Base-Backbone interact. energy: 0.038 local terms energy: -145.320072 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -8.935 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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -191.066812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.066812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.066812 (E_RNA) where: Base-Base interactions energy: -60.634 where: short stacking energy: -45.791 Base-Backbone interact. energy: -0.682 local terms energy: -129.751388 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: 6.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -764.592215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.592215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.592215 (E_RNA) where: Base-Base interactions energy: -509.099 where: short stacking energy: -231.849 Base-Backbone interact. energy: -0.649 local terms energy: -254.844158 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -68.977 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: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -729.209469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.209469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.209469 (E_RNA) where: Base-Base interactions energy: -478.562 where: short stacking energy: -225.740 Base-Backbone interact. energy: -0.202 local terms energy: -250.445953 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -72.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -715.174467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.174467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.174467 (E_RNA) where: Base-Base interactions energy: -466.585 where: short stacking energy: -233.159 Base-Backbone interact. energy: -0.303 local terms energy: -248.286300 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -70.804 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: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -560.542333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.542333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.542333 (E_RNA) where: Base-Base interactions energy: -355.796 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.955 local terms energy: -203.792124 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -621.956608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.956608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.956608 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -198.935 Base-Backbone interact. energy: -1.166 local terms energy: -209.485556 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -440.735112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.735112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.735112 (E_RNA) where: Base-Base interactions energy: -259.573 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.577 local terms energy: -180.584914 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -431.358995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.358995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.358995 (E_RNA) where: Base-Base interactions energy: -266.639 where: short stacking energy: -130.744 Base-Backbone interact. energy: -0.773 local terms energy: -163.947452 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -267.533665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.533665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.533665 (E_RNA) where: Base-Base interactions energy: -129.939 where: short stacking energy: -69.215 Base-Backbone interact. energy: 0.817 local terms energy: -138.412362 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -1.723 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -278.656753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.656753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.656753 (E_RNA) where: Base-Base interactions energy: -130.642 where: short stacking energy: -92.819 Base-Backbone interact. energy: 0.158 local terms energy: -148.172987 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -9.091 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: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -202.920694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.920694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.920694 (E_RNA) where: Base-Base interactions energy: -65.012 where: short stacking energy: -45.491 Base-Backbone interact. energy: -0.491 local terms energy: -137.417903 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -42.586 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -765.693884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.693884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.693884 (E_RNA) where: Base-Base interactions energy: -514.455 where: short stacking energy: -233.707 Base-Backbone interact. energy: -0.610 local terms energy: -250.628927 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -70.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -732.882187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.882187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.882187 (E_RNA) where: Base-Base interactions energy: -486.322 where: short stacking energy: -241.445 Base-Backbone interact. energy: -0.316 local terms energy: -246.244468 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -75.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -720.694057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.694057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.694057 (E_RNA) where: Base-Base interactions energy: -486.498 where: short stacking energy: -236.990 Base-Backbone interact. energy: -0.196 local terms energy: -234.000394 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -65.405 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: 36 Temperature: 1.050000 Total energy: -564.328811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.328811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328811 (E_RNA) where: Base-Base interactions energy: -365.609 where: short stacking energy: -160.721 Base-Backbone interact. energy: -1.347 local terms energy: -197.372847 where: bonds (distance) C4'-P energy: -40.504 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -613.131928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.131928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.131928 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -187.581 Base-Backbone interact. energy: -0.706 local terms energy: -210.271477 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -29.294 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -444.858083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.858083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.858083 (E_RNA) where: Base-Base interactions energy: -248.628 where: short stacking energy: -141.336 Base-Backbone interact. energy: -1.502 local terms energy: -194.727792 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -29.849 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: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -454.913338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.913338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.913338 (E_RNA) where: Base-Base interactions energy: -292.244 where: short stacking energy: -133.763 Base-Backbone interact. energy: 0.891 local terms energy: -163.560312 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -304.653368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.653368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.653368 (E_RNA) where: Base-Base interactions energy: -160.490 where: short stacking energy: -93.788 Base-Backbone interact. energy: -0.514 local terms energy: -143.649823 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -6.081 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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -201.965972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.965972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.965972 (E_RNA) where: Base-Base interactions energy: -70.203 where: short stacking energy: -59.867 Base-Backbone interact. energy: -0.042 local terms energy: -131.721474 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -187.212099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.212099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.212099 (E_RNA) where: Base-Base interactions energy: -71.081 where: short stacking energy: -65.282 Base-Backbone interact. energy: -0.822 local terms energy: -115.308474 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: 4.882 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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -750.437507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.437507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.437507 (E_RNA) where: Base-Base interactions energy: -517.946 where: short stacking energy: -208.475 Base-Backbone interact. energy: 0.226 local terms energy: -232.718304 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -61.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -729.685058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.685058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.685058 (E_RNA) where: Base-Base interactions energy: -490.138 where: short stacking energy: -233.897 Base-Backbone interact. energy: -1.648 local terms energy: -237.898767 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -71.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -715.552160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.552160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.552160 (E_RNA) where: Base-Base interactions energy: -477.291 where: short stacking energy: -227.001 Base-Backbone interact. energy: -0.148 local terms energy: -238.113108 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -70.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -662.914392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.914392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.914392 (E_RNA) where: Base-Base interactions energy: -447.648 where: short stacking energy: -210.545 Base-Backbone interact. energy: 1.648 local terms energy: -216.914939 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -538.156777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.156777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.156777 (E_RNA) where: Base-Base interactions energy: -351.508 where: short stacking energy: -157.245 Base-Backbone interact. energy: -1.224 local terms energy: -185.425013 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -34.970 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: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -513.248320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.248320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.248320 (E_RNA) where: Base-Base interactions energy: -334.929 where: short stacking energy: -167.057 Base-Backbone interact. energy: 0.430 local terms energy: -178.749093 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -42.448 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -425.705547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.705547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.705547 (E_RNA) where: Base-Base interactions energy: -245.955 where: short stacking energy: -136.632 Base-Backbone interact. energy: -1.075 local terms energy: -178.675522 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -40.830 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -283.023313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.023313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.023313 (E_RNA) where: Base-Base interactions energy: -136.088 where: short stacking energy: -71.281 Base-Backbone interact. energy: 0.451 local terms energy: -147.386746 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -224.540438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.540438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.540438 (E_RNA) where: Base-Base interactions energy: -98.359 where: short stacking energy: -66.593 Base-Backbone interact. energy: 0.758 local terms energy: -126.938876 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -49.427 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: 3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -199.228635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.228635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.228635 (E_RNA) where: Base-Base interactions energy: -66.911 where: short stacking energy: -45.739 Base-Backbone interact. energy: -1.353 local terms energy: -130.964102 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: 8.002 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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -725.435477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.435477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.435477 (E_RNA) where: Base-Base interactions energy: -493.584 where: short stacking energy: -230.695 Base-Backbone interact. energy: -0.755 local terms energy: -231.095780 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -63.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -717.769593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.769593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.769593 (E_RNA) where: Base-Base interactions energy: -492.200 where: short stacking energy: -222.017 Base-Backbone interact. energy: 0.162 local terms energy: -225.731663 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -713.269102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.269102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.269102 (E_RNA) where: Base-Base interactions energy: -479.637 where: short stacking energy: -224.661 Base-Backbone interact. energy: 0.138 local terms energy: -233.769517 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -72.603 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -623.811990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.811990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.811990 (E_RNA) where: Base-Base interactions energy: -411.233 where: short stacking energy: -185.339 Base-Backbone interact. energy: -0.454 local terms energy: -212.124950 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -58.982 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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -573.995244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.995244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.995244 (E_RNA) where: Base-Base interactions energy: -377.766 where: short stacking energy: -174.344 Base-Backbone interact. energy: 1.971 local terms energy: -198.200306 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -506.144030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.144030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.144030 (E_RNA) where: Base-Base interactions energy: -316.216 where: short stacking energy: -149.927 Base-Backbone interact. energy: 0.693 local terms energy: -190.621812 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -37.392 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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -404.146514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.146514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.146514 (E_RNA) where: Base-Base interactions energy: -218.970 where: short stacking energy: -122.178 Base-Backbone interact. energy: 1.191 local terms energy: -186.367556 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -270.299723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.299723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.299723 (E_RNA) where: Base-Base interactions energy: -127.942 where: short stacking energy: -70.124 Base-Backbone interact. energy: -0.297 local terms energy: -142.061307 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -292.820653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.820653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.820653 (E_RNA) where: Base-Base interactions energy: -150.961 where: short stacking energy: -82.192 Base-Backbone interact. energy: 0.351 local terms energy: -142.210750 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -8.076 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: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -259.939325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.939325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.939325 (E_RNA) where: Base-Base interactions energy: -143.519 where: short stacking energy: -80.205 Base-Backbone interact. energy: -0.597 local terms energy: -115.823334 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -741.128897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.128897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.128897 (E_RNA) where: Base-Base interactions energy: -482.359 where: short stacking energy: -225.102 Base-Backbone interact. energy: -1.871 local terms energy: -256.899018 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -72.726 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: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -705.267508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.267508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.267508 (E_RNA) where: Base-Base interactions energy: -462.535 where: short stacking energy: -215.309 Base-Backbone interact. energy: -0.378 local terms energy: -242.354101 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -707.537301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.537301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.537301 (E_RNA) where: Base-Base interactions energy: -483.918 where: short stacking energy: -212.380 Base-Backbone interact. energy: -0.203 local terms energy: -223.416396 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -64.102 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -638.914795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.914795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.914795 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -189.620 Base-Backbone interact. energy: -1.684 local terms energy: -213.935040 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -538.258888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.258888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.258888 (E_RNA) where: Base-Base interactions energy: -345.115 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.958 local terms energy: -192.185941 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -48.549 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: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -473.954604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.954604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.954604 (E_RNA) where: Base-Base interactions energy: -287.269 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.930 local terms energy: -185.755428 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -25.760 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: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -389.878540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.878540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.878540 (E_RNA) where: Base-Base interactions energy: -221.974 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.300 local terms energy: -167.604159 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -325.298405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.298405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.298405 (E_RNA) where: Base-Base interactions energy: -179.272 where: short stacking energy: -90.006 Base-Backbone interact. energy: 1.660 local terms energy: -147.686632 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -6.623 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: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -262.414590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.414590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.414590 (E_RNA) where: Base-Base interactions energy: -121.423 where: short stacking energy: -85.214 Base-Backbone interact. energy: -0.648 local terms energy: -140.343100 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -9.768 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: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -247.474651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.474651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.474651 (E_RNA) where: Base-Base interactions energy: -105.655 where: short stacking energy: -57.574 Base-Backbone interact. energy: -0.814 local terms energy: -141.005665 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -750.277605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.277605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.277605 (E_RNA) where: Base-Base interactions energy: -490.787 where: short stacking energy: -243.967 Base-Backbone interact. energy: -0.332 local terms energy: -259.159351 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -75.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -698.293706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.293706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.293706 (E_RNA) where: Base-Base interactions energy: -465.445 where: short stacking energy: -210.920 Base-Backbone interact. energy: -1.816 local terms energy: -231.033131 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -62.232 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -698.739917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.739917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.739917 (E_RNA) where: Base-Base interactions energy: -458.269 where: short stacking energy: -200.506 Base-Backbone interact. energy: -0.606 local terms energy: -239.864727 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -61.672 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: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -649.788975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.788975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.788975 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -206.332 Base-Backbone interact. energy: -0.663 local terms energy: -217.233212 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -533.117735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117735 (E_RNA) where: Base-Base interactions energy: -347.579 where: short stacking energy: -161.071 Base-Backbone interact. energy: 0.102 local terms energy: -185.640745 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -518.383838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.383838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.383838 (E_RNA) where: Base-Base interactions energy: -326.861 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.638 local terms energy: -190.884807 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -435.766467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.766467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.766467 (E_RNA) where: Base-Base interactions energy: -256.066 where: short stacking energy: -123.399 Base-Backbone interact. energy: 0.151 local terms energy: -179.851410 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -22.588 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: 40 Temperature: 1.250000 Total energy: -334.715503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.715503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.715503 (E_RNA) where: Base-Base interactions energy: -202.023 where: short stacking energy: -97.724 Base-Backbone interact. energy: 1.486 local terms energy: -134.178379 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -14.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -260.042840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.042840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.042840 (E_RNA) where: Base-Base interactions energy: -116.983 where: short stacking energy: -75.184 Base-Backbone interact. energy: 2.327 local terms energy: -145.386536 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -212.608828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.608828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.608828 (E_RNA) where: Base-Base interactions energy: -89.437 where: short stacking energy: -59.138 Base-Backbone interact. energy: -0.980 local terms energy: -122.191685 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: 3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -753.968265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.968265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.968265 (E_RNA) where: Base-Base interactions energy: -498.636 where: short stacking energy: -237.170 Base-Backbone interact. energy: 0.245 local terms energy: -255.576685 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -72.610 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: 41 Temperature: 0.950000 Total energy: -739.142355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.142355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.142355 (E_RNA) where: Base-Base interactions energy: -494.991 where: short stacking energy: -220.266 Base-Backbone interact. energy: -1.086 local terms energy: -243.065594 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -65.842 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: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -686.873488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.873488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.873488 (E_RNA) where: Base-Base interactions energy: -462.176 where: short stacking energy: -223.781 Base-Backbone interact. energy: -0.486 local terms energy: -224.211989 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -35.399 tors. eta vs tors. theta energy: -63.786 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -648.502175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.502175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.502175 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -194.258 Base-Backbone interact. energy: -0.018 local terms energy: -213.892420 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -514.285420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.285420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.285420 (E_RNA) where: Base-Base interactions energy: -325.888 where: short stacking energy: -144.332 Base-Backbone interact. energy: -2.041 local terms energy: -186.356529 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -23.960 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: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -409.695664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.695664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.695664 (E_RNA) where: Base-Base interactions energy: -239.106 where: short stacking energy: -139.167 Base-Backbone interact. energy: -0.746 local terms energy: -169.843690 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -27.983 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: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -474.430667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.430667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.430667 (E_RNA) where: Base-Base interactions energy: -291.577 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.735 local terms energy: -182.118587 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -30.237 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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -314.211507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.211507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.211507 (E_RNA) where: Base-Base interactions energy: -178.468 where: short stacking energy: -101.952 Base-Backbone interact. energy: 2.340 local terms energy: -138.082820 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -11.625 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -193.145446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.145446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.145446 (E_RNA) where: Base-Base interactions energy: -67.582 where: short stacking energy: -59.189 Base-Backbone interact. energy: -0.726 local terms energy: -124.837218 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -206.855176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.855176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.855176 (E_RNA) where: Base-Base interactions energy: -69.857 where: short stacking energy: -49.259 Base-Backbone interact. energy: -0.757 local terms energy: -136.241732 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: 1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -756.118092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.118092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.118092 (E_RNA) where: Base-Base interactions energy: -517.089 where: short stacking energy: -232.771 Base-Backbone interact. energy: -0.081 local terms energy: -238.948202 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -66.049 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: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -736.134562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.134562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.134562 (E_RNA) where: Base-Base interactions energy: -490.558 where: short stacking energy: -235.222 Base-Backbone interact. energy: 0.956 local terms energy: -246.532705 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -68.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -658.851493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.851493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.851493 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -205.670 Base-Backbone interact. energy: -0.542 local terms energy: -220.167271 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -62.846 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -701.258091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.258091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.258091 (E_RNA) where: Base-Base interactions energy: -462.274 where: short stacking energy: -220.192 Base-Backbone interact. energy: 0.049 local terms energy: -239.033096 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -39.026 tors. eta vs tors. theta energy: -59.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -547.082375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.082375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.082375 (E_RNA) where: Base-Base interactions energy: -357.494 where: short stacking energy: -158.320 Base-Backbone interact. energy: 0.056 local terms energy: -189.644647 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -429.094600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.094600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.094600 (E_RNA) where: Base-Base interactions energy: -250.910 where: short stacking energy: -139.672 Base-Backbone interact. energy: 0.095 local terms energy: -178.279287 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -418.811405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.811405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.811405 (E_RNA) where: Base-Base interactions energy: -258.338 where: short stacking energy: -131.033 Base-Backbone interact. energy: 1.629 local terms energy: -162.101766 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -25.978 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: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -284.680484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.680484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.680484 (E_RNA) where: Base-Base interactions energy: -132.183 where: short stacking energy: -92.736 Base-Backbone interact. energy: 1.095 local terms energy: -153.592126 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -231.861162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.861162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.861162 (E_RNA) where: Base-Base interactions energy: -89.678 where: short stacking energy: -69.259 Base-Backbone interact. energy: -1.304 local terms energy: -140.878984 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -188.129708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.129708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.129708 (E_RNA) where: Base-Base interactions energy: -63.592 where: short stacking energy: -58.046 Base-Backbone interact. energy: -1.897 local terms energy: -122.640379 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: 11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -773.849434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.849434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.849434 (E_RNA) where: Base-Base interactions energy: -521.116 where: short stacking energy: -237.074 Base-Backbone interact. energy: -0.020 local terms energy: -252.713963 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -73.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -749.931033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.931033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.931033 (E_RNA) where: Base-Base interactions energy: -488.965 where: short stacking energy: -239.290 Base-Backbone interact. energy: -0.150 local terms energy: -260.816210 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -76.936 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -661.472616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.472616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.472616 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -197.962 Base-Backbone interact. energy: -0.604 local terms energy: -238.324389 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -55.748 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: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -688.219718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.219718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.219718 (E_RNA) where: Base-Base interactions energy: -456.950 where: short stacking energy: -213.206 Base-Backbone interact. energy: -0.326 local terms energy: -230.944107 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -67.724 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: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -525.293592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.293592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.293592 (E_RNA) where: Base-Base interactions energy: -338.563 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.001 local terms energy: -186.729261 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -423.397030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.397030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.397030 (E_RNA) where: Base-Base interactions energy: -253.458 where: short stacking energy: -149.235 Base-Backbone interact. energy: 6.194 local terms energy: -176.132915 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -437.687442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.687442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.687442 (E_RNA) where: Base-Base interactions energy: -258.181 where: short stacking energy: -136.851 Base-Backbone interact. energy: 0.890 local terms energy: -180.396501 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -288.435112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.435112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.435112 (E_RNA) where: Base-Base interactions energy: -136.203 where: short stacking energy: -88.762 Base-Backbone interact. energy: -1.790 local terms energy: -150.442130 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -225.145865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.145865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.145865 (E_RNA) where: Base-Base interactions energy: -99.341 where: short stacking energy: -62.340 Base-Backbone interact. energy: -0.422 local terms energy: -125.382453 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: 6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -194.687690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.687690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.687690 (E_RNA) where: Base-Base interactions energy: -68.851 where: short stacking energy: -64.807 Base-Backbone interact. energy: -0.397 local terms energy: -125.440168 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: 2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -779.247019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.247019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.247019 (E_RNA) where: Base-Base interactions energy: -520.970 where: short stacking energy: -234.761 Base-Backbone interact. energy: -0.128 local terms energy: -258.148541 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -70.090 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -742.315675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.315675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.315675 (E_RNA) where: Base-Base interactions energy: -496.236 where: short stacking energy: -242.885 Base-Backbone interact. energy: -0.626 local terms energy: -245.453218 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -74.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -649.308860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.308860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.308860 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -200.052 Base-Backbone interact. energy: -1.310 local terms energy: -226.543185 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -59.990 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -694.409499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.409499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.409499 (E_RNA) where: Base-Base interactions energy: -473.163 where: short stacking energy: -226.739 Base-Backbone interact. energy: -1.015 local terms energy: -220.231590 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -64.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -483.136497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.136497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.136497 (E_RNA) where: Base-Base interactions energy: -307.201 where: short stacking energy: -132.563 Base-Backbone interact. energy: 0.108 local terms energy: -176.043747 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -26.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -451.168535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.168535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.168535 (E_RNA) where: Base-Base interactions energy: -278.827 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.505 local terms energy: -171.836563 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -37.931 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: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -423.707178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.707178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.707178 (E_RNA) where: Base-Base interactions energy: -256.298 where: short stacking energy: -143.937 Base-Backbone interact. energy: 0.171 local terms energy: -167.580188 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -33.381 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -247.839967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.839967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.839967 (E_RNA) where: Base-Base interactions energy: -100.322 where: short stacking energy: -56.285 Base-Backbone interact. energy: -1.476 local terms energy: -146.042944 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: 6.042 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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -254.111872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.111872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.111872 (E_RNA) where: Base-Base interactions energy: -117.454 where: short stacking energy: -74.515 Base-Backbone interact. energy: 3.843 local terms energy: -140.501123 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -187.790055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.790055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.790055 (E_RNA) where: Base-Base interactions energy: -67.742 where: short stacking energy: -54.679 Base-Backbone interact. energy: -1.709 local terms energy: -118.338866 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: 7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -756.663406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.663406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.663406 (E_RNA) where: Base-Base interactions energy: -512.364 where: short stacking energy: -231.447 Base-Backbone interact. energy: -0.758 local terms energy: -243.541208 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -41.439 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -734.748098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.748098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.748098 (E_RNA) where: Base-Base interactions energy: -492.609 where: short stacking energy: -225.396 Base-Backbone interact. energy: -0.221 local terms energy: -241.918057 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -73.238 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: 45 Temperature: 1.000000 Total energy: -646.066216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.066216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.066216 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -193.355 Base-Backbone interact. energy: -0.439 local terms energy: -226.862714 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -54.149 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -674.185312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.185312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.185312 (E_RNA) where: Base-Base interactions energy: -445.347 where: short stacking energy: -201.611 Base-Backbone interact. energy: -2.496 local terms energy: -226.341793 where: bonds (distance) C4'-P energy: -42.211 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -547.358548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.358548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.358548 (E_RNA) where: Base-Base interactions energy: -357.303 where: short stacking energy: -164.991 Base-Backbone interact. energy: -1.323 local terms energy: -188.732771 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -434.283011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.283011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.283011 (E_RNA) where: Base-Base interactions energy: -251.642 where: short stacking energy: -139.425 Base-Backbone interact. energy: -0.248 local terms energy: -182.392697 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -428.155605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.155605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.155605 (E_RNA) where: Base-Base interactions energy: -256.474 where: short stacking energy: -128.002 Base-Backbone interact. energy: 1.461 local terms energy: -173.142804 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -217.383381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.383381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.383381 (E_RNA) where: Base-Base interactions energy: -82.453 where: short stacking energy: -72.048 Base-Backbone interact. energy: 0.544 local terms energy: -135.474480 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -257.457258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.457258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.457258 (E_RNA) where: Base-Base interactions energy: -140.335 where: short stacking energy: -80.299 Base-Backbone interact. energy: 1.394 local terms energy: -118.516609 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -6.417 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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -270.590356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.590356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.590356 (E_RNA) where: Base-Base interactions energy: -128.842 where: short stacking energy: -80.644 Base-Backbone interact. energy: -1.122 local terms energy: -140.626683 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -9.429 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: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -758.819363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.819363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.819363 (E_RNA) where: Base-Base interactions energy: -519.846 where: short stacking energy: -238.707 Base-Backbone interact. energy: -0.185 local terms energy: -238.788182 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -70.201 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -724.573772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.573772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.573772 (E_RNA) where: Base-Base interactions energy: -484.701 where: short stacking energy: -232.049 Base-Backbone interact. energy: -0.463 local terms energy: -239.409858 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -48.194 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -72.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -692.444923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.444923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.444923 (E_RNA) where: Base-Base interactions energy: -456.464 where: short stacking energy: -227.746 Base-Backbone interact. energy: -0.776 local terms energy: -235.205291 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -70.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -635.463497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.463497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.463497 (E_RNA) where: Base-Base interactions energy: -416.380 where: short stacking energy: -197.646 Base-Backbone interact. energy: 1.363 local terms energy: -220.446776 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -534.563234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.563234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.563234 (E_RNA) where: Base-Base interactions energy: -345.691 where: short stacking energy: -157.765 Base-Backbone interact. energy: 5.041 local terms energy: -193.913778 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -473.916339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.916339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.916339 (E_RNA) where: Base-Base interactions energy: -286.256 where: short stacking energy: -139.415 Base-Backbone interact. energy: 1.260 local terms energy: -188.920337 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -404.403370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.403370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.403370 (E_RNA) where: Base-Base interactions energy: -234.060 where: short stacking energy: -114.828 Base-Backbone interact. energy: -1.825 local terms energy: -168.518432 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -289.878806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.878806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.878806 (E_RNA) where: Base-Base interactions energy: -160.954 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.882 local terms energy: -128.042147 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -9.120 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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -259.316495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.316495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.316495 (E_RNA) where: Base-Base interactions energy: -125.557 where: short stacking energy: -73.751 Base-Backbone interact. energy: 2.245 local terms energy: -136.004805 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: 6.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -228.603586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.603586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.603586 (E_RNA) where: Base-Base interactions energy: -102.254 where: short stacking energy: -58.892 Base-Backbone interact. energy: 0.339 local terms energy: -126.689083 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: 4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -756.341102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.341102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.341102 (E_RNA) where: Base-Base interactions energy: -502.388 where: short stacking energy: -226.269 Base-Backbone interact. energy: -0.668 local terms energy: -253.285573 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -746.326961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.326961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.326961 (E_RNA) where: Base-Base interactions energy: -501.581 where: short stacking energy: -223.803 Base-Backbone interact. energy: 0.686 local terms energy: -245.432751 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -78.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -692.589181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.589181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.589181 (E_RNA) where: Base-Base interactions energy: -467.720 where: short stacking energy: -218.307 Base-Backbone interact. energy: 0.835 local terms energy: -225.703956 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -61.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -634.832897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.832897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.832897 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -206.234 Base-Backbone interact. energy: -1.179 local terms energy: -211.714406 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -499.149812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.149812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.149812 (E_RNA) where: Base-Base interactions energy: -307.092 where: short stacking energy: -147.359 Base-Backbone interact. energy: -1.810 local terms energy: -190.248126 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -480.996762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.996762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.996762 (E_RNA) where: Base-Base interactions energy: -315.784 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.077 local terms energy: -165.135617 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -29.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -401.391332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.391332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.391332 (E_RNA) where: Base-Base interactions energy: -232.179 where: short stacking energy: -129.088 Base-Backbone interact. energy: -0.974 local terms energy: -168.237993 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -245.664840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.664840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.664840 (E_RNA) where: Base-Base interactions energy: -106.852 where: short stacking energy: -69.937 Base-Backbone interact. energy: -1.870 local terms energy: -136.942673 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -25.447 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: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -207.715362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.715362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.715362 (E_RNA) where: Base-Base interactions energy: -74.797 where: short stacking energy: -60.269 Base-Backbone interact. energy: 2.987 local terms energy: -135.905366 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -192.931473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.931473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.931473 (E_RNA) where: Base-Base interactions energy: -67.855 where: short stacking energy: -67.753 Base-Backbone interact. energy: 2.534 local terms energy: -127.610180 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: 4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -770.814098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.814098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.814098 (E_RNA) where: Base-Base interactions energy: -517.161 where: short stacking energy: -236.759 Base-Backbone interact. energy: -0.254 local terms energy: -253.398842 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -745.333360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.333360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.333360 (E_RNA) where: Base-Base interactions energy: -486.377 where: short stacking energy: -238.198 Base-Backbone interact. energy: -0.128 local terms energy: -258.828425 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -78.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -698.763151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.763151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.763151 (E_RNA) where: Base-Base interactions energy: -454.799 where: short stacking energy: -226.353 Base-Backbone interact. energy: -0.688 local terms energy: -243.276404 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -63.587 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -621.724324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.724324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.724324 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -179.371 Base-Backbone interact. energy: -1.233 local terms energy: -220.723920 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -512.085965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.085965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.085965 (E_RNA) where: Base-Base interactions energy: -324.711 where: short stacking energy: -151.262 Base-Backbone interact. energy: -2.750 local terms energy: -184.624552 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -468.539471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.539471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.539471 (E_RNA) where: Base-Base interactions energy: -285.501 where: short stacking energy: -142.090 Base-Backbone interact. energy: -1.016 local terms energy: -182.022813 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -399.339001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.339001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.339001 (E_RNA) where: Base-Base interactions energy: -236.235 where: short stacking energy: -123.340 Base-Backbone interact. energy: 0.187 local terms energy: -163.291751 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -34.219 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: 48 Temperature: 1.250000 Total energy: -283.625166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.625166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.625166 (E_RNA) where: Base-Base interactions energy: -130.766 where: short stacking energy: -95.214 Base-Backbone interact. energy: -0.349 local terms energy: -152.510284 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -227.890388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.890388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.890388 (E_RNA) where: Base-Base interactions energy: -81.918 where: short stacking energy: -74.442 Base-Backbone interact. energy: 0.790 local terms energy: -146.761468 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -6.332 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: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -214.156650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.156650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.156650 (E_RNA) where: Base-Base interactions energy: -67.843 where: short stacking energy: -66.790 Base-Backbone interact. energy: 0.981 local terms energy: -147.294115 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -765.879954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.879954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.879954 (E_RNA) where: Base-Base interactions energy: -518.200 where: short stacking energy: -230.802 Base-Backbone interact. energy: -0.010 local terms energy: -247.669802 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -48.933 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -67.961 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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -751.571675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.571675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.571675 (E_RNA) where: Base-Base interactions energy: -507.718 where: short stacking energy: -244.684 Base-Backbone interact. energy: -0.056 local terms energy: -243.797857 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -76.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -711.204336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.204336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.204336 (E_RNA) where: Base-Base interactions energy: -478.839 where: short stacking energy: -227.707 Base-Backbone interact. energy: -1.001 local terms energy: -231.363681 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -64.213 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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -624.691468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.691468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.691468 (E_RNA) where: Base-Base interactions energy: -402.932 where: short stacking energy: -193.805 Base-Backbone interact. energy: -0.958 local terms energy: -220.800545 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -496.367393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.367393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.367393 (E_RNA) where: Base-Base interactions energy: -311.746 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.906 local terms energy: -183.715324 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -26.639 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: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -437.489672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.489672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.489672 (E_RNA) where: Base-Base interactions energy: -244.710 where: short stacking energy: -125.099 Base-Backbone interact. energy: 0.362 local terms energy: -193.141936 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -432.763876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.763876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.763876 (E_RNA) where: Base-Base interactions energy: -262.489 where: short stacking energy: -103.931 Base-Backbone interact. energy: 0.477 local terms energy: -170.752513 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -288.996595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.996595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.996595 (E_RNA) where: Base-Base interactions energy: -124.288 where: short stacking energy: -73.579 Base-Backbone interact. energy: 1.220 local terms energy: -165.928531 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -15.179 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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -209.266000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.266000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.266000 (E_RNA) where: Base-Base interactions energy: -60.570 where: short stacking energy: -54.385 Base-Backbone interact. energy: -1.553 local terms energy: -147.142381 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: 7.711 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: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -215.557394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.557394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.557394 (E_RNA) where: Base-Base interactions energy: -71.734 where: short stacking energy: -61.677 Base-Backbone interact. energy: 0.799 local terms energy: -144.622603 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: 2.245 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: 50 Temperature: 0.900000 Total energy: -779.381684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.381684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.381684 (E_RNA) where: Base-Base interactions energy: -535.037 where: short stacking energy: -239.401 Base-Backbone interact. energy: -0.054 local terms energy: -244.290350 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -55.491 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -67.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -744.355025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.355025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.355025 (E_RNA) where: Base-Base interactions energy: -488.970 where: short stacking energy: -228.660 Base-Backbone interact. energy: -1.230 local terms energy: -254.155243 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -51.548 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -73.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -692.190311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.190311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.190311 (E_RNA) where: Base-Base interactions energy: -458.194 where: short stacking energy: -217.359 Base-Backbone interact. energy: -0.578 local terms energy: -233.417944 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -65.291 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: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -637.806003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.806003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.806003 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -209.317 Base-Backbone interact. energy: -0.242 local terms energy: -207.990227 where: bonds (distance) C4'-P energy: -37.056 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -62.098 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: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -533.490723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.490723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.490723 (E_RNA) where: Base-Base interactions energy: -329.194 where: short stacking energy: -164.709 Base-Backbone interact. energy: 0.003 local terms energy: -204.299719 where: bonds (distance) C4'-P energy: -40.609 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -412.747345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.747345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.747345 (E_RNA) where: Base-Base interactions energy: -251.937 where: short stacking energy: -135.678 Base-Backbone interact. energy: 0.610 local terms energy: -161.420763 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -22.025 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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -458.146382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.146382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.146382 (E_RNA) where: Base-Base interactions energy: -279.236 where: short stacking energy: -136.180 Base-Backbone interact. energy: 1.093 local terms energy: -180.003536 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -30.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -259.973732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.973732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.973732 (E_RNA) where: Base-Base interactions energy: -101.466 where: short stacking energy: -89.644 Base-Backbone interact. energy: -0.479 local terms energy: -158.029113 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -19.670 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: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -197.880239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.880239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.880239 (E_RNA) where: Base-Base interactions energy: -51.866 where: short stacking energy: -43.776 Base-Backbone interact. energy: -1.928 local terms energy: -144.085852 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -15.600 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -210.235211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.235211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.235211 (E_RNA) where: Base-Base interactions energy: -81.929 where: short stacking energy: -63.538 Base-Backbone interact. energy: 0.871 local terms energy: -129.177366 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: 3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -770.814419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.814419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.814419 (E_RNA) where: Base-Base interactions energy: -532.744 where: short stacking energy: -241.471 Base-Backbone interact. energy: -0.673 local terms energy: -237.397852 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -65.049 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -750.557317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.557317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.557317 (E_RNA) where: Base-Base interactions energy: -500.355 where: short stacking energy: -243.400 Base-Backbone interact. energy: -0.097 local terms energy: -250.105474 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -73.241 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -718.908892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.908892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.908892 (E_RNA) where: Base-Base interactions energy: -477.851 where: short stacking energy: -231.489 Base-Backbone interact. energy: -1.483 local terms energy: -239.574790 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -67.720 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: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -652.183052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.183052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.183052 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -194.004 Base-Backbone interact. energy: 2.196 local terms energy: -224.341449 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -54.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -516.537211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.537211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.537211 (E_RNA) where: Base-Base interactions energy: -316.152 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.518 local terms energy: -199.867136 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -27.305 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -457.605738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.605738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.605738 (E_RNA) where: Base-Base interactions energy: -279.632 where: short stacking energy: -133.785 Base-Backbone interact. energy: 2.406 local terms energy: -180.379740 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -382.382531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.382531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.382531 (E_RNA) where: Base-Base interactions energy: -209.882 where: short stacking energy: -114.891 Base-Backbone interact. energy: -0.072 local terms energy: -172.428948 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -23.203 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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -262.047762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.047762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.047762 (E_RNA) where: Base-Base interactions energy: -112.190 where: short stacking energy: -82.182 Base-Backbone interact. energy: 0.453 local terms energy: -150.311077 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: 2.953 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: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -238.496892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.496892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.496892 (E_RNA) where: Base-Base interactions energy: -100.832 where: short stacking energy: -69.697 Base-Backbone interact. energy: -0.812 local terms energy: -136.852483 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: 2.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -195.254103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.254103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.254103 (E_RNA) where: Base-Base interactions energy: -61.819 where: short stacking energy: -38.089 Base-Backbone interact. energy: -0.919 local terms energy: -132.516058 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: 4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -763.555192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.555192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.555192 (E_RNA) where: Base-Base interactions energy: -508.885 where: short stacking energy: -247.872 Base-Backbone interact. energy: -1.000 local terms energy: -253.670062 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -54.649 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -77.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -747.312402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.312402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.312402 (E_RNA) where: Base-Base interactions energy: -506.159 where: short stacking energy: -223.184 Base-Backbone interact. energy: -0.174 local terms energy: -240.979743 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -68.000 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: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -725.720015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.720015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.720015 (E_RNA) where: Base-Base interactions energy: -481.732 where: short stacking energy: -219.015 Base-Backbone interact. energy: -0.293 local terms energy: -243.694873 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -66.700 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: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -639.919026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.919026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.919026 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -199.143 Base-Backbone interact. energy: -1.019 local terms energy: -232.313653 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -68.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -484.991170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.991170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.991170 (E_RNA) where: Base-Base interactions energy: -315.629 where: short stacking energy: -145.536 Base-Backbone interact. energy: -1.071 local terms energy: -168.291220 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -25.535 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -478.343751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.343751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.343751 (E_RNA) where: Base-Base interactions energy: -288.287 where: short stacking energy: -151.132 Base-Backbone interact. energy: -0.507 local terms energy: -189.549427 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -393.625056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.625056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.625056 (E_RNA) where: Base-Base interactions energy: -211.967 where: short stacking energy: -116.723 Base-Backbone interact. energy: 0.932 local terms energy: -182.589472 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -19.273 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: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -268.120516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.120516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.120516 (E_RNA) where: Base-Base interactions energy: -120.986 where: short stacking energy: -79.857 Base-Backbone interact. energy: -0.554 local terms energy: -146.580647 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -4.652 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: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -258.624678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.624678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.624678 (E_RNA) where: Base-Base interactions energy: -121.619 where: short stacking energy: -70.434 Base-Backbone interact. energy: -0.563 local terms energy: -136.442481 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: 1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -198.029099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.029099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.029099 (E_RNA) where: Base-Base interactions energy: -70.225 where: short stacking energy: -66.017 Base-Backbone interact. energy: 0.608 local terms energy: -128.411837 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -22.832 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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -768.200604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.200604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.200604 (E_RNA) where: Base-Base interactions energy: -506.968 where: short stacking energy: -254.042 Base-Backbone interact. energy: -0.252 local terms energy: -260.980366 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -83.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -757.297930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.297930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.297930 (E_RNA) where: Base-Base interactions energy: -505.691 where: short stacking energy: -234.891 Base-Backbone interact. energy: 0.743 local terms energy: -252.350465 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -70.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -703.213657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.213657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.213657 (E_RNA) where: Base-Base interactions energy: -471.104 where: short stacking energy: -222.608 Base-Backbone interact. energy: -0.050 local terms energy: -232.059811 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -66.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -638.813073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.813073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.813073 (E_RNA) where: Base-Base interactions energy: -409.413 where: short stacking energy: -194.009 Base-Backbone interact. energy: -0.854 local terms energy: -228.546130 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -481.937203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.937203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.937203 (E_RNA) where: Base-Base interactions energy: -298.912 where: short stacking energy: -117.561 Base-Backbone interact. energy: -0.317 local terms energy: -182.707726 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -27.193 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: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -480.969094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.969094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.969094 (E_RNA) where: Base-Base interactions energy: -302.832 where: short stacking energy: -145.497 Base-Backbone interact. energy: -1.065 local terms energy: -177.071713 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -401.388600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.388600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.388600 (E_RNA) where: Base-Base interactions energy: -217.955 where: short stacking energy: -107.661 Base-Backbone interact. energy: -0.835 local terms energy: -182.599397 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -286.114749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.114749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.114749 (E_RNA) where: Base-Base interactions energy: -149.207 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.536 local terms energy: -136.371436 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -214.355106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.355106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.355106 (E_RNA) where: Base-Base interactions energy: -69.224 where: short stacking energy: -59.797 Base-Backbone interact. energy: -0.316 local terms energy: -144.815756 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -204.637410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.637410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.637410 (E_RNA) where: Base-Base interactions energy: -78.551 where: short stacking energy: -56.890 Base-Backbone interact. energy: -0.188 local terms energy: -125.899073 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: 10.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -760.342709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.342709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.342709 (E_RNA) where: Base-Base interactions energy: -499.225 where: short stacking energy: -240.121 Base-Backbone interact. energy: -0.073 local terms energy: -261.044759 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -54.096 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -75.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -737.182230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.182230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.182230 (E_RNA) where: Base-Base interactions energy: -504.515 where: short stacking energy: -216.309 Base-Backbone interact. energy: -0.358 local terms energy: -232.309837 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -58.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -688.522824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.522824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.522824 (E_RNA) where: Base-Base interactions energy: -461.684 where: short stacking energy: -227.222 Base-Backbone interact. energy: -0.850 local terms energy: -225.989203 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -45.351 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -63.013 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -643.351029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.351029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.351029 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -206.472 Base-Backbone interact. energy: -0.417 local terms energy: -227.765158 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -51.192 flat angles P-C4'-P energy: -39.449 tors. eta vs tors. theta energy: -56.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -513.264156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.264156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.264156 (E_RNA) where: Base-Base interactions energy: -315.477 where: short stacking energy: -148.034 Base-Backbone interact. energy: 0.267 local terms energy: -198.053652 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -430.082448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.082448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.082448 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -126.104 Base-Backbone interact. energy: -0.425 local terms energy: -180.539310 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -394.241233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.241233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.241233 (E_RNA) where: Base-Base interactions energy: -236.981 where: short stacking energy: -114.900 Base-Backbone interact. energy: -0.258 local terms energy: -157.002449 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -20.981 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: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -305.943539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.943539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.943539 (E_RNA) where: Base-Base interactions energy: -174.558 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.812 local terms energy: -130.573175 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -11.142 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -207.996216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.996216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.996216 (E_RNA) where: Base-Base interactions energy: -66.988 where: short stacking energy: -63.559 Base-Backbone interact. energy: -0.527 local terms energy: -140.481404 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -205.940724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.940724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.940724 (E_RNA) where: Base-Base interactions energy: -74.122 where: short stacking energy: -52.807 Base-Backbone interact. energy: -0.918 local terms energy: -130.901352 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: 3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -750.976812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.976812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.976812 (E_RNA) where: Base-Base interactions energy: -496.750 where: short stacking energy: -238.392 Base-Backbone interact. energy: -0.086 local terms energy: -254.140503 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -74.710 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -744.175956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.175956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.175956 (E_RNA) where: Base-Base interactions energy: -506.840 where: short stacking energy: -222.196 Base-Backbone interact. energy: -1.147 local terms energy: -236.188845 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -65.889 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -689.483794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.483794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.483794 (E_RNA) where: Base-Base interactions energy: -453.907 where: short stacking energy: -215.613 Base-Backbone interact. energy: -0.533 local terms energy: -235.044531 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -65.460 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -623.733526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.733526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.733526 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -178.527 Base-Backbone interact. energy: 1.151 local terms energy: -216.375989 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -517.801932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.801932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.801932 (E_RNA) where: Base-Base interactions energy: -322.377 where: short stacking energy: -124.927 Base-Backbone interact. energy: -1.270 local terms energy: -194.154821 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -417.070492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.070492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.070492 (E_RNA) where: Base-Base interactions energy: -245.160 where: short stacking energy: -132.285 Base-Backbone interact. energy: 1.657 local terms energy: -173.567593 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -364.671729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.671729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.671729 (E_RNA) where: Base-Base interactions energy: -206.091 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.646 local terms energy: -157.935059 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -300.904765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.904765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.904765 (E_RNA) where: Base-Base interactions energy: -156.004 where: short stacking energy: -83.787 Base-Backbone interact. energy: -1.311 local terms energy: -143.589375 where: bonds (distance) C4'-P energy: -38.677 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -266.025333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.025333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.025333 (E_RNA) where: Base-Base interactions energy: -128.107 where: short stacking energy: -72.629 Base-Backbone interact. energy: -0.798 local terms energy: -137.120877 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: 4.073 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: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -216.016336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.016336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.016336 (E_RNA) where: Base-Base interactions energy: -83.155 where: short stacking energy: -53.177 Base-Backbone interact. energy: -0.864 local terms energy: -131.997838 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: 2.486 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: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -766.891171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.891171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.891171 (E_RNA) where: Base-Base interactions energy: -521.889 where: short stacking energy: -227.449 Base-Backbone interact. energy: -0.734 local terms energy: -244.268349 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -65.162 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -744.441024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.441024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.441024 (E_RNA) where: Base-Base interactions energy: -496.495 where: short stacking energy: -242.787 Base-Backbone interact. energy: 2.758 local terms energy: -250.703899 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -74.523 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: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -680.991881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.991881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.991881 (E_RNA) where: Base-Base interactions energy: -459.891 where: short stacking energy: -200.851 Base-Backbone interact. energy: 0.371 local terms energy: -221.472121 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -67.273 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -679.236712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.236712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.236712 (E_RNA) where: Base-Base interactions energy: -448.500 where: short stacking energy: -218.241 Base-Backbone interact. energy: -1.291 local terms energy: -229.445544 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -68.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -491.428428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.428428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.428428 (E_RNA) where: Base-Base interactions energy: -291.641 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.903 local terms energy: -198.883768 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -422.917396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.917396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.917396 (E_RNA) where: Base-Base interactions energy: -239.346 where: short stacking energy: -132.817 Base-Backbone interact. energy: -1.278 local terms energy: -182.293224 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -338.524201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.524201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.524201 (E_RNA) where: Base-Base interactions energy: -174.883 where: short stacking energy: -87.258 Base-Backbone interact. energy: 0.586 local terms energy: -164.227074 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -31.348 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -358.063634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.063634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.063634 (E_RNA) where: Base-Base interactions energy: -190.410 where: short stacking energy: -109.309 Base-Backbone interact. energy: -0.079 local terms energy: -167.574913 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -26.026 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -263.200112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.200112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.200112 (E_RNA) where: Base-Base interactions energy: -119.812 where: short stacking energy: -89.966 Base-Backbone interact. energy: 0.250 local terms energy: -143.638228 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -196.575382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.575382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.575382 (E_RNA) where: Base-Base interactions energy: -49.524 where: short stacking energy: -48.938 Base-Backbone interact. energy: 0.398 local terms energy: -147.449218 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: 10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -762.046239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.046239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.046239 (E_RNA) where: Base-Base interactions energy: -520.700 where: short stacking energy: -233.153 Base-Backbone interact. energy: -0.495 local terms energy: -240.850505 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -47.984 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -71.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -737.753457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.753457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.753457 (E_RNA) where: Base-Base interactions energy: -494.630 where: short stacking energy: -242.753 Base-Backbone interact. energy: -0.101 local terms energy: -243.022188 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -76.493 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: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -691.930859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.930859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.930859 (E_RNA) where: Base-Base interactions energy: -455.186 where: short stacking energy: -219.392 Base-Backbone interact. energy: -0.717 local terms energy: -236.027993 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -66.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -673.490360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.490360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.490360 (E_RNA) where: Base-Base interactions energy: -439.632 where: short stacking energy: -216.752 Base-Backbone interact. energy: 0.609 local terms energy: -234.467978 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -59.324 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -511.194028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.194028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.194028 (E_RNA) where: Base-Base interactions energy: -324.245 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.527 local terms energy: -186.422720 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -430.260223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.260223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.260223 (E_RNA) where: Base-Base interactions energy: -249.620 where: short stacking energy: -145.252 Base-Backbone interact. energy: 0.275 local terms energy: -180.915166 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -31.793 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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -449.074556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.074556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.074556 (E_RNA) where: Base-Base interactions energy: -267.450 where: short stacking energy: -136.646 Base-Backbone interact. energy: 0.168 local terms energy: -181.791985 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -29.148 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -322.674820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.674820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.674820 (E_RNA) where: Base-Base interactions energy: -174.652 where: short stacking energy: -87.003 Base-Backbone interact. energy: 1.966 local terms energy: -149.989086 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -7.631 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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -283.494124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.494124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.494124 (E_RNA) where: Base-Base interactions energy: -126.870 where: short stacking energy: -81.220 Base-Backbone interact. energy: -0.454 local terms energy: -156.169465 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -5.840 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: 57 Temperature: 1.350000 Total energy: -202.160890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.160890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.160890 (E_RNA) where: Base-Base interactions energy: -65.977 where: short stacking energy: -61.557 Base-Backbone interact. energy: 0.624 local terms energy: -136.807881 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: 2.304 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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -758.280088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.280088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.280088 (E_RNA) where: Base-Base interactions energy: -527.479 where: short stacking energy: -240.218 Base-Backbone interact. energy: 1.318 local terms energy: -232.119436 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -70.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -737.322647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.322647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.322647 (E_RNA) where: Base-Base interactions energy: -503.025 where: short stacking energy: -234.412 Base-Backbone interact. energy: -0.162 local terms energy: -234.136187 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -78.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -693.772424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.772424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.772424 (E_RNA) where: Base-Base interactions energy: -451.758 where: short stacking energy: -207.883 Base-Backbone interact. energy: 2.272 local terms energy: -244.286175 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -628.332159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.332159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.332159 (E_RNA) where: Base-Base interactions energy: -415.248 where: short stacking energy: -196.041 Base-Backbone interact. energy: -3.535 local terms energy: -209.549220 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -61.846 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -526.078269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.078269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.078269 (E_RNA) where: Base-Base interactions energy: -316.406 where: short stacking energy: -151.416 Base-Backbone interact. energy: -1.037 local terms energy: -208.635891 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -30.815 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: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -426.897567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.897567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.897567 (E_RNA) where: Base-Base interactions energy: -243.915 where: short stacking energy: -126.616 Base-Backbone interact. energy: -0.684 local terms energy: -182.298249 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -27.496 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -469.460773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.460773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.460773 (E_RNA) where: Base-Base interactions energy: -282.240 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.879 local terms energy: -186.342367 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -39.528 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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -320.139461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.139461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.139461 (E_RNA) where: Base-Base interactions energy: -169.512 where: short stacking energy: -94.286 Base-Backbone interact. energy: -1.007 local terms energy: -149.619908 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -11.160 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: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -294.895471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.895471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.895471 (E_RNA) where: Base-Base interactions energy: -170.076 where: short stacking energy: -86.331 Base-Backbone interact. energy: 0.705 local terms energy: -125.524400 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -211.555060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.555060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.555060 (E_RNA) where: Base-Base interactions energy: -80.189 where: short stacking energy: -71.291 Base-Backbone interact. energy: -0.576 local terms energy: -130.790003 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -753.339205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.339205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.339205 (E_RNA) where: Base-Base interactions energy: -501.995 where: short stacking energy: -232.144 Base-Backbone interact. energy: -1.453 local terms energy: -249.891631 where: bonds (distance) C4'-P energy: -48.290 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -71.644 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -683.081479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.081479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.081479 (E_RNA) where: Base-Base interactions energy: -456.166 where: short stacking energy: -209.899 Base-Backbone interact. energy: -0.025 local terms energy: -226.890324 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -65.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -687.891428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.891428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.891428 (E_RNA) where: Base-Base interactions energy: -462.456 where: short stacking energy: -222.923 Base-Backbone interact. energy: -0.422 local terms energy: -225.013318 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -63.051 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: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -625.568385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.568385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.568385 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -200.245 Base-Backbone interact. energy: -0.773 local terms energy: -215.482836 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -518.214651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.214651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.214651 (E_RNA) where: Base-Base interactions energy: -316.816 where: short stacking energy: -171.073 Base-Backbone interact. energy: -1.988 local terms energy: -199.410764 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -478.745815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.745815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.745815 (E_RNA) where: Base-Base interactions energy: -280.692 where: short stacking energy: -153.176 Base-Backbone interact. energy: -0.461 local terms energy: -197.592074 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -50.614 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -380.831648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.831648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.831648 (E_RNA) where: Base-Base interactions energy: -213.408 where: short stacking energy: -103.742 Base-Backbone interact. energy: 0.554 local terms energy: -167.977548 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -26.574 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -322.201368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.201368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.201368 (E_RNA) where: Base-Base interactions energy: -156.202 where: short stacking energy: -78.394 Base-Backbone interact. energy: -1.087 local terms energy: -164.912045 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -246.980126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.980126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.980126 (E_RNA) where: Base-Base interactions energy: -90.563 where: short stacking energy: -69.714 Base-Backbone interact. energy: -0.093 local terms energy: -156.324242 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -17.078 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: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -212.634002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.634002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.634002 (E_RNA) where: Base-Base interactions energy: -87.609 where: short stacking energy: -64.437 Base-Backbone interact. energy: -1.920 local terms energy: -123.105380 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -750.790536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.790536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.790536 (E_RNA) where: Base-Base interactions energy: -511.609 where: short stacking energy: -236.188 Base-Backbone interact. energy: -0.427 local terms energy: -238.754435 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -66.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -696.581221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.581221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.581221 (E_RNA) where: Base-Base interactions energy: -469.577 where: short stacking energy: -212.038 Base-Backbone interact. energy: -0.084 local terms energy: -226.919631 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -43.917 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -704.399728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.399728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.399728 (E_RNA) where: Base-Base interactions energy: -474.791 where: short stacking energy: -211.375 Base-Backbone interact. energy: -0.021 local terms energy: -229.587448 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -66.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -639.258722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.258722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.258722 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -187.154 Base-Backbone interact. energy: -0.738 local terms energy: -202.216635 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -34.192 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: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -501.715731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.715731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.715731 (E_RNA) where: Base-Base interactions energy: -299.012 where: short stacking energy: -168.173 Base-Backbone interact. energy: 0.547 local terms energy: -203.250055 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -21.605 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: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -486.091847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.091847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.091847 (E_RNA) where: Base-Base interactions energy: -292.890 where: short stacking energy: -145.068 Base-Backbone interact. energy: -1.713 local terms energy: -191.488201 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -396.477713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.477713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.477713 (E_RNA) where: Base-Base interactions energy: -245.361 where: short stacking energy: -110.712 Base-Backbone interact. energy: -1.698 local terms energy: -149.419072 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -16.486 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: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -348.641371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.641371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.641371 (E_RNA) where: Base-Base interactions energy: -189.481 where: short stacking energy: -112.717 Base-Backbone interact. energy: 0.154 local terms energy: -159.315045 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -15.044 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: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -246.627311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.627311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.627311 (E_RNA) where: Base-Base interactions energy: -107.576 where: short stacking energy: -78.339 Base-Backbone interact. energy: 0.215 local terms energy: -139.266324 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -197.386919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.386919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.386919 (E_RNA) where: Base-Base interactions energy: -84.290 where: short stacking energy: -68.329 Base-Backbone interact. energy: -1.364 local terms energy: -111.732892 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: 2.098 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: 61 Temperature: 0.900000 Total energy: -761.487785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.487785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.487785 (E_RNA) where: Base-Base interactions energy: -519.573 where: short stacking energy: -223.011 Base-Backbone interact. energy: 0.419 local terms energy: -242.333716 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -64.436 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: 61 Temperature: 0.950000 Total energy: -737.717066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.717066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.717066 (E_RNA) where: Base-Base interactions energy: -492.817 where: short stacking energy: -233.248 Base-Backbone interact. energy: -0.593 local terms energy: -244.306731 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -71.187 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: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -677.023387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.023387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.023387 (E_RNA) where: Base-Base interactions energy: -443.446 where: short stacking energy: -208.725 Base-Backbone interact. energy: -0.146 local terms energy: -233.431358 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -66.037 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -656.288438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.288438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.288438 (E_RNA) where: Base-Base interactions energy: -424.735 where: short stacking energy: -189.892 Base-Backbone interact. energy: 1.411 local terms energy: -232.964950 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -486.998006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.998006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.998006 (E_RNA) where: Base-Base interactions energy: -297.454 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.194 local terms energy: -189.350723 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -18.840 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: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -489.259271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.259271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.259271 (E_RNA) where: Base-Base interactions energy: -299.849 where: short stacking energy: -138.018 Base-Backbone interact. energy: -0.868 local terms energy: -188.542658 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -33.676 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: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -377.504791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.504791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.504791 (E_RNA) where: Base-Base interactions energy: -214.231 where: short stacking energy: -107.073 Base-Backbone interact. energy: -2.118 local terms energy: -161.156214 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -351.975828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.975828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.975828 (E_RNA) where: Base-Base interactions energy: -188.259 where: short stacking energy: -107.881 Base-Backbone interact. energy: -0.481 local terms energy: -163.235799 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -204.251228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.251228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.251228 (E_RNA) where: Base-Base interactions energy: -60.961 where: short stacking energy: -52.879 Base-Backbone interact. energy: -1.425 local terms energy: -141.865237 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: 1.533 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: 61 Temperature: 1.350000 Total energy: -195.577363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.577363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.577363 (E_RNA) where: Base-Base interactions energy: -67.883 where: short stacking energy: -63.807 Base-Backbone interact. energy: 0.240 local terms energy: -127.934419 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.087 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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -763.487771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.487771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.487771 (E_RNA) where: Base-Base interactions energy: -515.627 where: short stacking energy: -229.587 Base-Backbone interact. energy: -0.553 local terms energy: -247.307986 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -736.838189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.838189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.838189 (E_RNA) where: Base-Base interactions energy: -484.087 where: short stacking energy: -231.072 Base-Backbone interact. energy: 0.247 local terms energy: -252.998293 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -72.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -667.004526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.004526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.004526 (E_RNA) where: Base-Base interactions energy: -448.208 where: short stacking energy: -216.464 Base-Backbone interact. energy: -0.061 local terms energy: -218.735343 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -60.415 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: 62 Temperature: 1.050000 Total energy: -632.718110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.718110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.718110 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -196.016 Base-Backbone interact. energy: -0.628 local terms energy: -205.016634 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -55.851 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: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -488.603541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.603541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.603541 (E_RNA) where: Base-Base interactions energy: -321.483 where: short stacking energy: -148.772 Base-Backbone interact. energy: 0.721 local terms energy: -167.842369 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -474.003211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.003211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.003211 (E_RNA) where: Base-Base interactions energy: -275.798 where: short stacking energy: -133.533 Base-Backbone interact. energy: -0.829 local terms energy: -197.375950 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -391.078309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.078309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.078309 (E_RNA) where: Base-Base interactions energy: -233.626 where: short stacking energy: -110.841 Base-Backbone interact. energy: 0.165 local terms energy: -157.616465 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -18.246 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: 62 Temperature: 1.250000 Total energy: -310.613071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.613071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.613071 (E_RNA) where: Base-Base interactions energy: -155.894 where: short stacking energy: -75.907 Base-Backbone interact. energy: -2.563 local terms energy: -152.155462 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -210.367641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.367641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.367641 (E_RNA) where: Base-Base interactions energy: -67.644 where: short stacking energy: -48.814 Base-Backbone interact. energy: 0.039 local terms energy: -142.762860 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -191.909574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.909574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.909574 (E_RNA) where: Base-Base interactions energy: -67.845 where: short stacking energy: -43.814 Base-Backbone interact. energy: -0.010 local terms energy: -124.054530 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: 4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -766.881609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.881609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.881609 (E_RNA) where: Base-Base interactions energy: -509.524 where: short stacking energy: -235.301 Base-Backbone interact. energy: -1.288 local terms energy: -256.069802 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -71.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -727.249735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.249735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.249735 (E_RNA) where: Base-Base interactions energy: -491.215 where: short stacking energy: -219.958 Base-Backbone interact. energy: -0.170 local terms energy: -235.864078 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -70.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -687.845633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.845633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.845633 (E_RNA) where: Base-Base interactions energy: -452.303 where: short stacking energy: -216.547 Base-Backbone interact. energy: -0.838 local terms energy: -234.704974 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -650.034224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.034224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.034224 (E_RNA) where: Base-Base interactions energy: -418.141 where: short stacking energy: -183.680 Base-Backbone interact. energy: -1.804 local terms energy: -230.089262 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -525.385237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.385237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.385237 (E_RNA) where: Base-Base interactions energy: -358.245 where: short stacking energy: -141.522 Base-Backbone interact. energy: 0.611 local terms energy: -167.751775 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -457.963077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.963077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.963077 (E_RNA) where: Base-Base interactions energy: -259.192 where: short stacking energy: -158.497 Base-Backbone interact. energy: 0.427 local terms energy: -199.198737 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -454.639763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.639763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.639763 (E_RNA) where: Base-Base interactions energy: -260.883 where: short stacking energy: -144.412 Base-Backbone interact. energy: -0.226 local terms energy: -193.530310 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -336.480619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.480619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.480619 (E_RNA) where: Base-Base interactions energy: -178.362 where: short stacking energy: -103.906 Base-Backbone interact. energy: -0.170 local terms energy: -157.948157 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -220.018067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.018067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.018067 (E_RNA) where: Base-Base interactions energy: -81.188 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.801 local terms energy: -138.029360 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -198.110340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.110340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.110340 (E_RNA) where: Base-Base interactions energy: -62.734 where: short stacking energy: -46.627 Base-Backbone interact. energy: -0.618 local terms energy: -134.758115 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: 4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -763.448239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.448239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.448239 (E_RNA) where: Base-Base interactions energy: -525.805 where: short stacking energy: -239.316 Base-Backbone interact. energy: -1.225 local terms energy: -236.418326 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -69.575 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -736.912859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.912859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.912859 (E_RNA) where: Base-Base interactions energy: -489.599 where: short stacking energy: -236.862 Base-Backbone interact. energy: -0.392 local terms energy: -246.921529 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -69.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -660.125806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.125806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.125806 (E_RNA) where: Base-Base interactions energy: -435.685 where: short stacking energy: -202.937 Base-Backbone interact. energy: -0.390 local terms energy: -224.051546 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -622.428004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.428004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.428004 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -176.711 Base-Backbone interact. energy: -1.132 local terms energy: -213.315836 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -544.588924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.588924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.588924 (E_RNA) where: Base-Base interactions energy: -342.972 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.791 local terms energy: -200.825613 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -475.674831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.674831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.674831 (E_RNA) where: Base-Base interactions energy: -287.695 where: short stacking energy: -143.725 Base-Backbone interact. energy: -0.128 local terms energy: -187.851359 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -474.379961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.379961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.379961 (E_RNA) where: Base-Base interactions energy: -278.527 where: short stacking energy: -155.440 Base-Backbone interact. energy: 1.898 local terms energy: -197.751505 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -313.283866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.283866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.283866 (E_RNA) where: Base-Base interactions energy: -166.743 where: short stacking energy: -87.121 Base-Backbone interact. energy: -1.081 local terms energy: -145.460633 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -211.826178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.826178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.826178 (E_RNA) where: Base-Base interactions energy: -79.450 where: short stacking energy: -65.264 Base-Backbone interact. energy: 4.329 local terms energy: -136.706001 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: 7.407 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: 64 Temperature: 1.350000 Total energy: -208.997080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.997080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.997080 (E_RNA) where: Base-Base interactions energy: -78.960 where: short stacking energy: -68.091 Base-Backbone interact. energy: -0.518 local terms energy: -129.519842 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: 2.105 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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -776.510466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.510466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.510466 (E_RNA) where: Base-Base interactions energy: -534.188 where: short stacking energy: -236.473 Base-Backbone interact. energy: -0.865 local terms energy: -241.456801 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -67.639 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: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -732.359929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.359929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.359929 (E_RNA) where: Base-Base interactions energy: -487.009 where: short stacking energy: -228.140 Base-Backbone interact. energy: 0.517 local terms energy: -245.868359 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -63.764 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: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -662.484895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.484895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.484895 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -207.054 Base-Backbone interact. energy: -0.116 local terms energy: -221.002224 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -623.331399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.331399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.331399 (E_RNA) where: Base-Base interactions energy: -417.281 where: short stacking energy: -192.654 Base-Backbone interact. energy: -0.515 local terms energy: -205.535086 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -41.242 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: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -554.212011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.212011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.212011 (E_RNA) where: Base-Base interactions energy: -379.219 where: short stacking energy: -160.485 Base-Backbone interact. energy: -1.295 local terms energy: -173.697942 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -24.735 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: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -481.309324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.309324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.309324 (E_RNA) where: Base-Base interactions energy: -317.409 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.415 local terms energy: -163.485026 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -452.019954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.019954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.019954 (E_RNA) where: Base-Base interactions energy: -283.128 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.630 local terms energy: -168.261926 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -338.109159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.109159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.109159 (E_RNA) where: Base-Base interactions energy: -166.316 where: short stacking energy: -98.706 Base-Backbone interact. energy: -0.333 local terms energy: -171.460298 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -19.280 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: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -223.839407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.839407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.839407 (E_RNA) where: Base-Base interactions energy: -66.474 where: short stacking energy: -62.883 Base-Backbone interact. energy: -1.247 local terms energy: -156.118008 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -8.219 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: 65 Temperature: 1.350000 Total energy: -199.264735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.264735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.264735 (E_RNA) where: Base-Base interactions energy: -79.842 where: short stacking energy: -49.310 Base-Backbone interact. energy: -2.047 local terms energy: -117.375634 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: 6.725 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: 66 Temperature: 0.900000 Total energy: -781.154317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.154317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.154317 (E_RNA) where: Base-Base interactions energy: -529.205 where: short stacking energy: -237.534 Base-Backbone interact. energy: -0.423 local terms energy: -251.526313 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -51.537 flat angles P-C4'-P energy: -35.454 tors. eta vs tors. theta energy: -71.515 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -736.818250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.818250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.818250 (E_RNA) where: Base-Base interactions energy: -495.762 where: short stacking energy: -225.010 Base-Backbone interact. energy: 0.443 local terms energy: -241.498964 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -72.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -667.392148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.392148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.392148 (E_RNA) where: Base-Base interactions energy: -445.742 where: short stacking energy: -193.269 Base-Backbone interact. energy: 0.093 local terms energy: -221.743583 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -613.245110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.245110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.245110 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -180.008 Base-Backbone interact. energy: 1.608 local terms energy: -206.196275 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -553.770120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.770120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.770120 (E_RNA) where: Base-Base interactions energy: -363.886 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.272 local terms energy: -189.611733 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -520.564282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.564282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.564282 (E_RNA) where: Base-Base interactions energy: -325.442 where: short stacking energy: -151.019 Base-Backbone interact. energy: -0.604 local terms energy: -194.518087 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -34.028 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -456.695558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.695558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.695558 (E_RNA) where: Base-Base interactions energy: -281.032 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.736 local terms energy: -174.927632 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -321.978654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.978654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.978654 (E_RNA) where: Base-Base interactions energy: -162.998 where: short stacking energy: -99.430 Base-Backbone interact. energy: -0.359 local terms energy: -158.621107 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -208.691399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.691399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.691399 (E_RNA) where: Base-Base interactions energy: -90.154 where: short stacking energy: -75.829 Base-Backbone interact. energy: -0.651 local terms energy: -117.887207 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: 0.294 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: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -200.841903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.841903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.841903 (E_RNA) where: Base-Base interactions energy: -54.969 where: short stacking energy: -53.310 Base-Backbone interact. energy: -0.726 local terms energy: -145.147141 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -5.158 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -754.988091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.988091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.988091 (E_RNA) where: Base-Base interactions energy: -530.654 where: short stacking energy: -232.811 Base-Backbone interact. energy: -0.222 local terms energy: -224.112081 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -61.735 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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -748.791957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.791957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.791957 (E_RNA) where: Base-Base interactions energy: -497.775 where: short stacking energy: -252.347 Base-Backbone interact. energy: -0.087 local terms energy: -250.929962 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -81.904 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: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -691.322753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.322753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.322753 (E_RNA) where: Base-Base interactions energy: -463.848 where: short stacking energy: -211.269 Base-Backbone interact. energy: -0.086 local terms energy: -227.389215 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -640.934199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.934199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.934199 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -179.305 Base-Backbone interact. energy: 0.790 local terms energy: -218.686243 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -554.429395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.429395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.429395 (E_RNA) where: Base-Base interactions energy: -338.377 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.775 local terms energy: -215.277422 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -534.442791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.442791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.442791 (E_RNA) where: Base-Base interactions energy: -331.337 where: short stacking energy: -176.264 Base-Backbone interact. energy: -0.094 local terms energy: -203.012070 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -47.884 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: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -431.051262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.051262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.051262 (E_RNA) where: Base-Base interactions energy: -261.958 where: short stacking energy: -133.897 Base-Backbone interact. energy: 0.273 local terms energy: -169.365902 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -229.701717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.701717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.701717 (E_RNA) where: Base-Base interactions energy: -100.328 where: short stacking energy: -82.980 Base-Backbone interact. energy: 0.267 local terms energy: -129.641013 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -310.743587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.743587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.743587 (E_RNA) where: Base-Base interactions energy: -158.338 where: short stacking energy: -86.413 Base-Backbone interact. energy: -0.999 local terms energy: -151.406828 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -28.717 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: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -182.155320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.155320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.155320 (E_RNA) where: Base-Base interactions energy: -78.382 where: short stacking energy: -63.734 Base-Backbone interact. energy: 0.486 local terms energy: -104.258347 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: 8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -771.788851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.788851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.788851 (E_RNA) where: Base-Base interactions energy: -527.179 where: short stacking energy: -235.050 Base-Backbone interact. energy: -0.247 local terms energy: -244.363412 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -69.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -736.922773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.922773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.922773 (E_RNA) where: Base-Base interactions energy: -499.164 where: short stacking energy: -255.223 Base-Backbone interact. energy: -0.243 local terms energy: -237.515784 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -73.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -689.927008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.927008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.927008 (E_RNA) where: Base-Base interactions energy: -446.492 where: short stacking energy: -203.639 Base-Backbone interact. energy: 0.150 local terms energy: -243.584536 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -60.954 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -651.783928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.783928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.783928 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -194.435 Base-Backbone interact. energy: -0.559 local terms energy: -228.499769 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -62.321 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -498.753144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.753144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.753144 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.680 local terms energy: -190.392357 where: bonds (distance) C4'-P energy: -38.931 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -518.610435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.610435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.610435 (E_RNA) where: Base-Base interactions energy: -330.335 where: short stacking energy: -163.388 Base-Backbone interact. energy: -1.394 local terms energy: -186.882054 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -425.954087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.954087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.954087 (E_RNA) where: Base-Base interactions energy: -261.228 where: short stacking energy: -139.262 Base-Backbone interact. energy: -1.142 local terms energy: -163.583698 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -258.745576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.745576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.745576 (E_RNA) where: Base-Base interactions energy: -83.360 where: short stacking energy: -71.600 Base-Backbone interact. energy: 1.306 local terms energy: -176.690939 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -300.702035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.702035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.702035 (E_RNA) where: Base-Base interactions energy: -157.949 where: short stacking energy: -92.327 Base-Backbone interact. energy: -2.486 local terms energy: -140.266400 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -8.366 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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -188.560965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.560965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.560965 (E_RNA) where: Base-Base interactions energy: -51.363 where: short stacking energy: -46.660 Base-Backbone interact. energy: 2.906 local terms energy: -140.104035 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -1.339 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: 69 Temperature: 0.900000 Total energy: -752.436113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.436113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.436113 (E_RNA) where: Base-Base interactions energy: -513.582 where: short stacking energy: -231.850 Base-Backbone interact. energy: -0.099 local terms energy: -238.754793 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -71.383 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: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -706.344234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.344234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.344234 (E_RNA) where: Base-Base interactions energy: -468.580 where: short stacking energy: -212.722 Base-Backbone interact. energy: 0.217 local terms energy: -237.980881 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -714.585309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.585309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.585309 (E_RNA) where: Base-Base interactions energy: -466.228 where: short stacking energy: -210.307 Base-Backbone interact. energy: -0.776 local terms energy: -247.581538 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -69.794 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: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -679.941692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.941692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.941692 (E_RNA) where: Base-Base interactions energy: -461.047 where: short stacking energy: -208.581 Base-Backbone interact. energy: -0.235 local terms energy: -218.659944 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -536.533513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.533513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.533513 (E_RNA) where: Base-Base interactions energy: -344.794 where: short stacking energy: -178.719 Base-Backbone interact. energy: 3.944 local terms energy: -195.683756 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -491.361979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.361979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.361979 (E_RNA) where: Base-Base interactions energy: -301.347 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.043 local terms energy: -189.971258 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -493.012772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.012772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.012772 (E_RNA) where: Base-Base interactions energy: -299.278 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.553 local terms energy: -193.182501 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -26.683 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: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -347.871941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.871941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.871941 (E_RNA) where: Base-Base interactions energy: -197.753 where: short stacking energy: -109.203 Base-Backbone interact. energy: -1.174 local terms energy: -148.945087 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -11.294 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: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -221.831949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.831949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.831949 (E_RNA) where: Base-Base interactions energy: -96.749 where: short stacking energy: -82.692 Base-Backbone interact. energy: -0.588 local terms energy: -124.494562 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: 5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -186.749901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.749901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.749901 (E_RNA) where: Base-Base interactions energy: -48.786 where: short stacking energy: -35.821 Base-Backbone interact. energy: -0.932 local terms energy: -137.031713 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: 3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -773.433442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.433442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.433442 (E_RNA) where: Base-Base interactions energy: -524.553 where: short stacking energy: -230.649 Base-Backbone interact. energy: -0.607 local terms energy: -248.274360 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -68.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -697.261921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.261921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.261921 (E_RNA) where: Base-Base interactions energy: -477.885 where: short stacking energy: -204.448 Base-Backbone interact. energy: 2.849 local terms energy: -222.226537 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -51.484 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -699.768002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.768002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.768002 (E_RNA) where: Base-Base interactions energy: -476.412 where: short stacking energy: -218.865 Base-Backbone interact. energy: -0.050 local terms energy: -223.306733 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -69.121 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -667.160273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.160273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.160273 (E_RNA) where: Base-Base interactions energy: -444.801 where: short stacking energy: -185.913 Base-Backbone interact. energy: 1.939 local terms energy: -224.298273 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -56.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -534.578963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.578963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.578963 (E_RNA) where: Base-Base interactions energy: -337.274 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.430 local terms energy: -196.875433 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -471.071511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.071511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.071511 (E_RNA) where: Base-Base interactions energy: -290.142 where: short stacking energy: -139.742 Base-Backbone interact. energy: -0.677 local terms energy: -180.252274 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -467.514976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.514976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.514976 (E_RNA) where: Base-Base interactions energy: -288.531 where: short stacking energy: -132.371 Base-Backbone interact. energy: 1.530 local terms energy: -180.514058 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -310.654437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.654437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.654437 (E_RNA) where: Base-Base interactions energy: -162.181 where: short stacking energy: -105.864 Base-Backbone interact. energy: -0.331 local terms energy: -148.142574 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -17.225 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -203.368272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.368272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.368272 (E_RNA) where: Base-Base interactions energy: -74.894 where: short stacking energy: -63.784 Base-Backbone interact. energy: -0.536 local terms energy: -127.938387 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -27.056 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: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -204.701075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.701075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.701075 (E_RNA) where: Base-Base interactions energy: -81.134 where: short stacking energy: -64.609 Base-Backbone interact. energy: 3.386 local terms energy: -126.953551 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -5.868 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -775.426185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.426185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.426185 (E_RNA) where: Base-Base interactions energy: -515.823 where: short stacking energy: -237.864 Base-Backbone interact. energy: -0.371 local terms energy: -259.232222 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -65.354 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -731.136749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.136749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.136749 (E_RNA) where: Base-Base interactions energy: -486.921 where: short stacking energy: -231.238 Base-Backbone interact. energy: -0.150 local terms energy: -244.065698 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -699.420670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.420670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.420670 (E_RNA) where: Base-Base interactions energy: -466.097 where: short stacking energy: -205.433 Base-Backbone interact. energy: -0.489 local terms energy: -232.834468 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -64.103 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -643.151606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.151606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.151606 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -195.720 Base-Backbone interact. energy: -0.338 local terms energy: -220.478207 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -525.657684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.657684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.657684 (E_RNA) where: Base-Base interactions energy: -328.859 where: short stacking energy: -162.996 Base-Backbone interact. energy: 1.057 local terms energy: -197.855632 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -38.719 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: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -486.204359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.204359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.204359 (E_RNA) where: Base-Base interactions energy: -292.987 where: short stacking energy: -147.489 Base-Backbone interact. energy: 0.898 local terms energy: -194.115367 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -497.227449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.227449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.227449 (E_RNA) where: Base-Base interactions energy: -313.874 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.530 local terms energy: -182.824109 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -37.845 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: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -335.452044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.452044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.452044 (E_RNA) where: Base-Base interactions energy: -186.519 where: short stacking energy: -98.290 Base-Backbone interact. energy: 0.985 local terms energy: -149.917782 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -222.992527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.992527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.992527 (E_RNA) where: Base-Base interactions energy: -67.926 where: short stacking energy: -50.123 Base-Backbone interact. energy: 0.547 local terms energy: -155.614268 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: 6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -200.047860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.047860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.047860 (E_RNA) where: Base-Base interactions energy: -66.738 where: short stacking energy: -66.707 Base-Backbone interact. energy: -1.310 local terms energy: -131.999637 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -1.412 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: 72 Temperature: 0.900000 Total energy: -791.679705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.679705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.679705 (E_RNA) where: Base-Base interactions energy: -539.659 where: short stacking energy: -235.764 Base-Backbone interact. energy: 0.037 local terms energy: -252.057410 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -71.657 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: 72 Temperature: 0.950000 Total energy: -744.310747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.310747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.310747 (E_RNA) where: Base-Base interactions energy: -478.405 where: short stacking energy: -232.290 Base-Backbone interact. energy: -0.692 local terms energy: -265.213361 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -74.134 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: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -731.989399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.989399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.989399 (E_RNA) where: Base-Base interactions energy: -500.243 where: short stacking energy: -213.200 Base-Backbone interact. energy: -0.487 local terms energy: -231.260225 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -61.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -646.996134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.996134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.996134 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -196.929 Base-Backbone interact. energy: -0.177 local terms energy: -218.032866 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -57.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -532.602805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.602805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.602805 (E_RNA) where: Base-Base interactions energy: -332.725 where: short stacking energy: -165.363 Base-Backbone interact. energy: 0.051 local terms energy: -199.928203 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -23.779 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: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -472.506634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.506634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.506634 (E_RNA) where: Base-Base interactions energy: -276.604 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.436 local terms energy: -195.466521 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -37.710 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: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -457.883508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.883508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.883508 (E_RNA) where: Base-Base interactions energy: -278.286 where: short stacking energy: -140.600 Base-Backbone interact. energy: 0.141 local terms energy: -179.739193 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -24.146 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: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -344.425107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.425107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.425107 (E_RNA) where: Base-Base interactions energy: -185.131 where: short stacking energy: -109.724 Base-Backbone interact. energy: -1.075 local terms energy: -158.219711 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -16.579 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: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -214.254284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.254284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.254284 (E_RNA) where: Base-Base interactions energy: -91.354 where: short stacking energy: -65.233 Base-Backbone interact. energy: -2.130 local terms energy: -120.769710 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: 4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -206.460772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.460772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.460772 (E_RNA) where: Base-Base interactions energy: -60.250 where: short stacking energy: -54.331 Base-Backbone interact. energy: -0.712 local terms energy: -145.498967 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -43.710 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: 1.112 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -783.360288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.360288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.360288 (E_RNA) where: Base-Base interactions energy: -536.058 where: short stacking energy: -233.468 Base-Backbone interact. energy: -1.773 local terms energy: -245.529454 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -71.160 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: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -734.495053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.495053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.495053 (E_RNA) where: Base-Base interactions energy: -495.647 where: short stacking energy: -232.275 Base-Backbone interact. energy: -0.560 local terms energy: -238.288238 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -685.699972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.699972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.699972 (E_RNA) where: Base-Base interactions energy: -460.422 where: short stacking energy: -220.885 Base-Backbone interact. energy: 0.594 local terms energy: -225.872565 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -68.599 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: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -628.693714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.693714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.693714 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -182.968 Base-Backbone interact. energy: -0.073 local terms energy: -200.824377 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -53.168 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: 73 Temperature: 1.100000 Total energy: -502.513117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.513117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.513117 (E_RNA) where: Base-Base interactions energy: -298.745 where: short stacking energy: -164.776 Base-Backbone interact. energy: 1.916 local terms energy: -205.684221 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -41.212 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: 73 Temperature: 1.150000 Total energy: -474.790200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.790200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.790200 (E_RNA) where: Base-Base interactions energy: -296.450 where: short stacking energy: -151.747 Base-Backbone interact. energy: -1.501 local terms energy: -176.838683 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -467.523055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.523055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.523055 (E_RNA) where: Base-Base interactions energy: -287.004 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.317 local terms energy: -180.202256 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -38.650 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: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -337.550738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.550738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.550738 (E_RNA) where: Base-Base interactions energy: -161.331 where: short stacking energy: -95.680 Base-Backbone interact. energy: -1.772 local terms energy: -174.448474 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -203.350427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.350427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.350427 (E_RNA) where: Base-Base interactions energy: -67.174 where: short stacking energy: -61.115 Base-Backbone interact. energy: 1.331 local terms energy: -137.506947 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -26.523 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -191.293712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.293712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.293712 (E_RNA) where: Base-Base interactions energy: -71.669 where: short stacking energy: -67.750 Base-Backbone interact. energy: -1.115 local terms energy: -118.510378 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: 2.343 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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -766.703111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.703111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.703111 (E_RNA) where: Base-Base interactions energy: -517.726 where: short stacking energy: -238.451 Base-Backbone interact. energy: -1.039 local terms energy: -247.938131 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -72.542 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: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -728.184668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.184668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.184668 (E_RNA) where: Base-Base interactions energy: -497.942 where: short stacking energy: -224.804 Base-Backbone interact. energy: -0.483 local terms energy: -229.759491 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -711.022268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.022268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.022268 (E_RNA) where: Base-Base interactions energy: -461.180 where: short stacking energy: -213.900 Base-Backbone interact. energy: -0.066 local terms energy: -249.775835 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -69.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -646.782059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.782059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.782059 (E_RNA) where: Base-Base interactions energy: -437.682 where: short stacking energy: -190.455 Base-Backbone interact. energy: -0.512 local terms energy: -208.588659 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -50.442 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -514.106887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.106887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.106887 (E_RNA) where: Base-Base interactions energy: -313.559 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.582 local terms energy: -199.965394 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -534.616514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.616514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.616514 (E_RNA) where: Base-Base interactions energy: -346.501 where: short stacking energy: -166.118 Base-Backbone interact. energy: -1.207 local terms energy: -186.908218 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -44.646 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: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -447.260268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.260268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.260268 (E_RNA) where: Base-Base interactions energy: -261.354 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.226 local terms energy: -185.680039 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -36.844 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: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -325.942984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.942984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.942984 (E_RNA) where: Base-Base interactions energy: -170.690 where: short stacking energy: -100.845 Base-Backbone interact. energy: 0.070 local terms energy: -155.322856 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -208.995804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.995804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.995804 (E_RNA) where: Base-Base interactions energy: -65.141 where: short stacking energy: -57.059 Base-Backbone interact. energy: 0.403 local terms energy: -144.257710 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -210.964049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.964049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.964049 (E_RNA) where: Base-Base interactions energy: -88.462 where: short stacking energy: -67.037 Base-Backbone interact. energy: -0.840 local terms energy: -121.662132 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -757.030586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.030586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.030586 (E_RNA) where: Base-Base interactions energy: -514.805 where: short stacking energy: -227.071 Base-Backbone interact. energy: 0.946 local terms energy: -243.171529 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -72.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -726.899599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.899599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.899599 (E_RNA) where: Base-Base interactions energy: -485.219 where: short stacking energy: -217.291 Base-Backbone interact. energy: -0.311 local terms energy: -241.369530 where: bonds (distance) C4'-P energy: -39.219 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -68.425 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -708.720752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.720752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.720752 (E_RNA) where: Base-Base interactions energy: -463.275 where: short stacking energy: -210.828 Base-Backbone interact. energy: 2.065 local terms energy: -247.510052 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -67.944 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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -655.149412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.149412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.149412 (E_RNA) where: Base-Base interactions energy: -436.686 where: short stacking energy: -188.045 Base-Backbone interact. energy: 5.566 local terms energy: -224.029705 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -61.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -501.818783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.818783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818783 (E_RNA) where: Base-Base interactions energy: -307.412 where: short stacking energy: -151.291 Base-Backbone interact. energy: -1.890 local terms energy: -192.516160 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -32.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -513.383300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.383300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.383300 (E_RNA) where: Base-Base interactions energy: -330.719 where: short stacking energy: -150.282 Base-Backbone interact. energy: 0.144 local terms energy: -182.807795 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -440.665635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.665635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.665635 (E_RNA) where: Base-Base interactions energy: -264.655 where: short stacking energy: -135.396 Base-Backbone interact. energy: -0.105 local terms energy: -175.906215 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -26.132 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: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -318.022617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.022617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.022617 (E_RNA) where: Base-Base interactions energy: -159.655 where: short stacking energy: -90.357 Base-Backbone interact. energy: -1.113 local terms energy: -157.254308 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -205.627598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.627598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.627598 (E_RNA) where: Base-Base interactions energy: -75.466 where: short stacking energy: -63.810 Base-Backbone interact. energy: -0.749 local terms energy: -129.411945 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -189.884940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.884940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.884940 (E_RNA) where: Base-Base interactions energy: -76.491 where: short stacking energy: -55.401 Base-Backbone interact. energy: 0.129 local terms energy: -113.523473 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: 5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -760.702776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.702776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.702776 (E_RNA) where: Base-Base interactions energy: -522.874 where: short stacking energy: -234.028 Base-Backbone interact. energy: -0.280 local terms energy: -237.548968 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -53.377 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -64.355 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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -735.214878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.214878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.214878 (E_RNA) where: Base-Base interactions energy: -504.644 where: short stacking energy: -223.626 Base-Backbone interact. energy: 1.540 local terms energy: -232.110845 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -70.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -711.118360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.118360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.118360 (E_RNA) where: Base-Base interactions energy: -476.932 where: short stacking energy: -218.860 Base-Backbone interact. energy: -0.386 local terms energy: -233.799771 where: bonds (distance) C4'-P energy: -38.598 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -70.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -651.892593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.892593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.892593 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -195.627 Base-Backbone interact. energy: 0.567 local terms energy: -229.258377 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -56.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -517.740908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.740908 (E_RNA) where: Base-Base interactions energy: -339.820 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.779 local terms energy: -177.141529 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -32.065 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -478.561044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.561044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.561044 (E_RNA) where: Base-Base interactions energy: -302.304 where: short stacking energy: -143.194 Base-Backbone interact. energy: -0.645 local terms energy: -175.612461 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -32.473 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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -453.069172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.069172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.069172 (E_RNA) where: Base-Base interactions energy: -271.087 where: short stacking energy: -139.350 Base-Backbone interact. energy: 1.634 local terms energy: -183.616694 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -31.918 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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -319.126784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.126784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.126784 (E_RNA) where: Base-Base interactions energy: -168.731 where: short stacking energy: -89.601 Base-Backbone interact. energy: 0.283 local terms energy: -150.678650 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -12.833 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -224.328676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.328676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.328676 (E_RNA) where: Base-Base interactions energy: -96.814 where: short stacking energy: -61.377 Base-Backbone interact. energy: -0.582 local terms energy: -126.932843 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: 2.584 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: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -202.713840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.713840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.713840 (E_RNA) where: Base-Base interactions energy: -66.259 where: short stacking energy: -61.075 Base-Backbone interact. energy: 0.582 local terms energy: -137.036656 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: 7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -771.718588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.718588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.718588 (E_RNA) where: Base-Base interactions energy: -526.412 where: short stacking energy: -240.756 Base-Backbone interact. energy: -0.478 local terms energy: -244.828015 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -75.229 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -741.412576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.412576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.412576 (E_RNA) where: Base-Base interactions energy: -497.786 where: short stacking energy: -237.108 Base-Backbone interact. energy: -0.026 local terms energy: -243.600984 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -70.317 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: 77 Temperature: 1.000000 Total energy: -705.867647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.867647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.867647 (E_RNA) where: Base-Base interactions energy: -466.446 where: short stacking energy: -226.694 Base-Backbone interact. energy: -0.073 local terms energy: -239.347703 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -51.146 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -66.271 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: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -671.085852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.085852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.085852 (E_RNA) where: Base-Base interactions energy: -453.738 where: short stacking energy: -193.183 Base-Backbone interact. energy: -2.152 local terms energy: -215.194895 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -516.871077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.871077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.871077 (E_RNA) where: Base-Base interactions energy: -311.646 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.608 local terms energy: -204.617350 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -22.155 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: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -468.597925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.597925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.597925 (E_RNA) where: Base-Base interactions energy: -280.919 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.791 local terms energy: -186.887956 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -37.446 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: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -429.192766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.192766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.192766 (E_RNA) where: Base-Base interactions energy: -259.350 where: short stacking energy: -138.246 Base-Backbone interact. energy: -2.429 local terms energy: -167.414573 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -27.641 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -380.045689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.045689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.045689 (E_RNA) where: Base-Base interactions energy: -213.471 where: short stacking energy: -111.051 Base-Backbone interact. energy: -1.683 local terms energy: -164.891052 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -216.146943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.146943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.146943 (E_RNA) where: Base-Base interactions energy: -77.141 where: short stacking energy: -73.784 Base-Backbone interact. energy: -1.078 local terms energy: -137.927607 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -239.374527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.374527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.374527 (E_RNA) where: Base-Base interactions energy: -96.916 where: short stacking energy: -72.436 Base-Backbone interact. energy: -0.984 local terms energy: -141.475289 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -767.288817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.288817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.288817 (E_RNA) where: Base-Base interactions energy: -522.268 where: short stacking energy: -236.970 Base-Backbone interact. energy: -0.528 local terms energy: -244.492814 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -72.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -740.229952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.229952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.229952 (E_RNA) where: Base-Base interactions energy: -507.782 where: short stacking energy: -226.030 Base-Backbone interact. energy: -0.522 local terms energy: -231.925683 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -70.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -669.546128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.546128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.546128 (E_RNA) where: Base-Base interactions energy: -452.847 where: short stacking energy: -202.347 Base-Backbone interact. energy: -0.699 local terms energy: -216.000123 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -666.874714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.874714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.874714 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -199.221 Base-Backbone interact. energy: -0.063 local terms energy: -241.809836 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -71.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -521.310136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.310136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.310136 (E_RNA) where: Base-Base interactions energy: -324.542 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.557 local terms energy: -196.211270 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -481.584389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.584389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.584389 (E_RNA) where: Base-Base interactions energy: -279.814 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.402 local terms energy: -201.368358 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -411.482512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.482512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.482512 (E_RNA) where: Base-Base interactions energy: -238.182 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.659 local terms energy: -172.641156 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -413.906323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.906323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.906323 (E_RNA) where: Base-Base interactions energy: -271.589 where: short stacking energy: -118.906 Base-Backbone interact. energy: 0.849 local terms energy: -143.166273 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -39.638 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -223.745885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.745885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.745885 (E_RNA) where: Base-Base interactions energy: -78.640 where: short stacking energy: -77.366 Base-Backbone interact. energy: 4.378 local terms energy: -149.483967 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -201.535175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.535175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.535175 (E_RNA) where: Base-Base interactions energy: -70.761 where: short stacking energy: -54.600 Base-Backbone interact. energy: 1.900 local terms energy: -132.673782 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: 0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -773.798250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.798250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.798250 (E_RNA) where: Base-Base interactions energy: -537.582 where: short stacking energy: -227.507 Base-Backbone interact. energy: -1.836 local terms energy: -234.379634 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -53.357 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -731.395148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.395148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.395148 (E_RNA) where: Base-Base interactions energy: -479.362 where: short stacking energy: -219.453 Base-Backbone interact. energy: -0.327 local terms energy: -251.705912 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -670.463139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.463139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.463139 (E_RNA) where: Base-Base interactions energy: -440.731 where: short stacking energy: -207.866 Base-Backbone interact. energy: -0.072 local terms energy: -229.660029 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -57.758 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: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -658.482001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.482001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.482001 (E_RNA) where: Base-Base interactions energy: -429.406 where: short stacking energy: -195.331 Base-Backbone interact. energy: -0.517 local terms energy: -228.558175 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -58.089 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -518.106072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.106072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.106072 (E_RNA) where: Base-Base interactions energy: -316.980 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.841 local terms energy: -200.285611 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -38.216 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -34.284 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: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -450.536224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.536224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.536224 (E_RNA) where: Base-Base interactions energy: -274.083 where: short stacking energy: -137.164 Base-Backbone interact. energy: -0.408 local terms energy: -176.045555 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -395.530343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.530343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.530343 (E_RNA) where: Base-Base interactions energy: -223.432 where: short stacking energy: -125.515 Base-Backbone interact. energy: -0.195 local terms energy: -171.903149 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -385.985835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.985835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.985835 (E_RNA) where: Base-Base interactions energy: -228.590 where: short stacking energy: -114.238 Base-Backbone interact. energy: 0.914 local terms energy: -158.310106 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -17.470 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -207.747091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.747091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.747091 (E_RNA) where: Base-Base interactions energy: -74.943 where: short stacking energy: -66.185 Base-Backbone interact. energy: -1.333 local terms energy: -131.470524 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: 2.332 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: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -180.670869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.670869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.670869 (E_RNA) where: Base-Base interactions energy: -58.070 where: short stacking energy: -51.950 Base-Backbone interact. energy: 0.878 local terms energy: -123.478628 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: 2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -772.185094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.185094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.185094 (E_RNA) where: Base-Base interactions energy: -532.646 where: short stacking energy: -236.069 Base-Backbone interact. energy: -0.435 local terms energy: -239.104603 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -726.489693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.489693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.489693 (E_RNA) where: Base-Base interactions energy: -486.744 where: short stacking energy: -219.744 Base-Backbone interact. energy: -0.384 local terms energy: -239.362141 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -710.863835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.863835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.863835 (E_RNA) where: Base-Base interactions energy: -486.075 where: short stacking energy: -229.573 Base-Backbone interact. energy: -0.301 local terms energy: -224.488414 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -670.746400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.746400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.746400 (E_RNA) where: Base-Base interactions energy: -449.764 where: short stacking energy: -202.135 Base-Backbone interact. energy: -0.380 local terms energy: -220.602599 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -59.761 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: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -491.772215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.772215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.772215 (E_RNA) where: Base-Base interactions energy: -289.435 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.485 local terms energy: -201.852301 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -497.885062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.885062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.885062 (E_RNA) where: Base-Base interactions energy: -306.880 where: short stacking energy: -148.696 Base-Backbone interact. energy: 1.753 local terms energy: -192.758565 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -454.402989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.402989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.402989 (E_RNA) where: Base-Base interactions energy: -261.748 where: short stacking energy: -127.934 Base-Backbone interact. energy: 0.867 local terms energy: -193.522571 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -396.498768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.498768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.498768 (E_RNA) where: Base-Base interactions energy: -226.161 where: short stacking energy: -110.844 Base-Backbone interact. energy: -0.636 local terms energy: -169.701839 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -199.838534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.838534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.838534 (E_RNA) where: Base-Base interactions energy: -57.284 where: short stacking energy: -55.219 Base-Backbone interact. energy: -0.577 local terms energy: -141.977667 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: 3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -200.253027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.253027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.253027 (E_RNA) where: Base-Base interactions energy: -75.510 where: short stacking energy: -64.780 Base-Backbone interact. energy: 0.571 local terms energy: -125.314093 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: 5.382 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: 81 Temperature: 0.900000 Total energy: -748.782063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.782063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.782063 (E_RNA) where: Base-Base interactions energy: -501.270 where: short stacking energy: -226.762 Base-Backbone interact. energy: -0.202 local terms energy: -247.310400 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -48.030 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -68.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -719.419629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.419629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.419629 (E_RNA) where: Base-Base interactions energy: -481.940 where: short stacking energy: -214.687 Base-Backbone interact. energy: -0.240 local terms energy: -237.239095 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -60.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -736.461692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.461692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.461692 (E_RNA) where: Base-Base interactions energy: -487.566 where: short stacking energy: -222.746 Base-Backbone interact. energy: 1.217 local terms energy: -250.112658 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -47.493 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -70.386 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -641.480719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.480719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.480719 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -185.751 Base-Backbone interact. energy: 3.274 local terms energy: -221.790082 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -53.775 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -480.757380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.757380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.757380 (E_RNA) where: Base-Base interactions energy: -297.458 where: short stacking energy: -152.117 Base-Backbone interact. energy: 1.222 local terms energy: -184.520931 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -475.895212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.895212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.895212 (E_RNA) where: Base-Base interactions energy: -281.006 where: short stacking energy: -137.819 Base-Backbone interact. energy: 1.767 local terms energy: -196.656231 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -33.937 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: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -452.915043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.915043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.915043 (E_RNA) where: Base-Base interactions energy: -267.457 where: short stacking energy: -139.313 Base-Backbone interact. energy: -1.152 local terms energy: -184.306699 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -397.836689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.836689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.836689 (E_RNA) where: Base-Base interactions energy: -250.030 where: short stacking energy: -126.212 Base-Backbone interact. energy: -1.410 local terms energy: -146.396716 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -27.653 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: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -243.221183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.221183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.221183 (E_RNA) where: Base-Base interactions energy: -110.278 where: short stacking energy: -66.792 Base-Backbone interact. energy: -1.106 local terms energy: -131.836852 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: 1.143 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: 81 Temperature: 1.350000 Total energy: -215.095957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.095957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.095957 (E_RNA) where: Base-Base interactions energy: -67.731 where: short stacking energy: -64.128 Base-Backbone interact. energy: -0.889 local terms energy: -146.476364 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -8.505 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: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -740.697573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.697573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.697573 (E_RNA) where: Base-Base interactions energy: -509.127 where: short stacking energy: -220.411 Base-Backbone interact. energy: -0.258 local terms energy: -231.312419 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -62.368 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: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -732.885803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.885803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.885803 (E_RNA) where: Base-Base interactions energy: -500.870 where: short stacking energy: -219.325 Base-Backbone interact. energy: -1.042 local terms energy: -230.974042 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -67.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -662.790682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.790682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.790682 (E_RNA) where: Base-Base interactions energy: -441.284 where: short stacking energy: -211.992 Base-Backbone interact. energy: -0.188 local terms energy: -221.319404 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -53.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -694.569601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.569601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.569601 (E_RNA) where: Base-Base interactions energy: -451.263 where: short stacking energy: -218.248 Base-Backbone interact. energy: -0.165 local terms energy: -243.142499 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -72.910 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: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -492.580878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.580878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.580878 (E_RNA) where: Base-Base interactions energy: -301.365 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.843 local terms energy: -190.372130 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -452.668386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.668386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.668386 (E_RNA) where: Base-Base interactions energy: -282.865 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.922 local terms energy: -168.881622 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -43.044 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -468.840650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.840650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.840650 (E_RNA) where: Base-Base interactions energy: -290.620 where: short stacking energy: -131.346 Base-Backbone interact. energy: -1.034 local terms energy: -177.187166 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -29.584 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: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -412.542019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.542019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.542019 (E_RNA) where: Base-Base interactions energy: -237.894 where: short stacking energy: -108.448 Base-Backbone interact. energy: -1.859 local terms energy: -172.789116 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -26.830 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: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -227.824916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.824916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.824916 (E_RNA) where: Base-Base interactions energy: -80.989 where: short stacking energy: -75.131 Base-Backbone interact. energy: -0.358 local terms energy: -146.478314 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -12.439 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: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -185.491701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.491701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.491701 (E_RNA) where: Base-Base interactions energy: -44.430 where: short stacking energy: -38.392 Base-Backbone interact. energy: -0.838 local terms energy: -140.223826 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: 4.884 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -766.475565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.475565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.475565 (E_RNA) where: Base-Base interactions energy: -524.309 where: short stacking energy: -226.264 Base-Backbone interact. energy: -0.577 local terms energy: -241.590109 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -50.365 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -68.849 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -728.015601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.015601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.015601 (E_RNA) where: Base-Base interactions energy: -491.890 where: short stacking energy: -222.181 Base-Backbone interact. energy: 0.743 local terms energy: -236.868495 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -65.041 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: 83 Temperature: 1.000000 Total energy: -681.204790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.204790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.204790 (E_RNA) where: Base-Base interactions energy: -463.034 where: short stacking energy: -204.984 Base-Backbone interact. energy: -0.462 local terms energy: -217.708675 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -50.015 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -64.074 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: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -676.195405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.195405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.195405 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -208.702 Base-Backbone interact. energy: -0.051 local terms energy: -236.289769 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -66.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -539.476942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.476942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.476942 (E_RNA) where: Base-Base interactions energy: -334.435 where: short stacking energy: -160.549 Base-Backbone interact. energy: 0.838 local terms energy: -205.879796 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -474.794528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.794528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.794528 (E_RNA) where: Base-Base interactions energy: -311.389 where: short stacking energy: -145.335 Base-Backbone interact. energy: 1.450 local terms energy: -164.855403 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -478.614232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.614232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.614232 (E_RNA) where: Base-Base interactions energy: -286.808 where: short stacking energy: -146.643 Base-Backbone interact. energy: -0.741 local terms energy: -191.065126 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -383.639787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.639787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.639787 (E_RNA) where: Base-Base interactions energy: -219.017 where: short stacking energy: -124.151 Base-Backbone interact. energy: 0.618 local terms energy: -165.240702 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -213.088962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.088962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.088962 (E_RNA) where: Base-Base interactions energy: -72.472 where: short stacking energy: -63.043 Base-Backbone interact. energy: 0.469 local terms energy: -141.085826 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -219.182500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.182500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.182500 (E_RNA) where: Base-Base interactions energy: -90.312 where: short stacking energy: -60.315 Base-Backbone interact. energy: -0.499 local terms energy: -128.371517 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -765.324022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.324022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.324022 (E_RNA) where: Base-Base interactions energy: -530.686 where: short stacking energy: -234.038 Base-Backbone interact. energy: -0.741 local terms energy: -233.896587 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -68.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -733.929811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.929811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.929811 (E_RNA) where: Base-Base interactions energy: -493.220 where: short stacking energy: -222.069 Base-Backbone interact. energy: -0.350 local terms energy: -240.359929 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -69.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -686.144354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.144354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.144354 (E_RNA) where: Base-Base interactions energy: -439.568 where: short stacking energy: -211.275 Base-Backbone interact. energy: -1.241 local terms energy: -245.334686 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -69.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -690.063731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.063731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.063731 (E_RNA) where: Base-Base interactions energy: -453.632 where: short stacking energy: -218.723 Base-Backbone interact. energy: 1.090 local terms energy: -237.521950 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -63.299 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: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -524.222188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.222188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.222188 (E_RNA) where: Base-Base interactions energy: -328.954 where: short stacking energy: -158.861 Base-Backbone interact. energy: 2.298 local terms energy: -197.565869 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -28.345 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: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -491.001305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.001305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.001305 (E_RNA) where: Base-Base interactions energy: -305.575 where: short stacking energy: -160.073 Base-Backbone interact. energy: 1.435 local terms energy: -186.861818 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -41.247 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: 84 Temperature: 1.200000 Total energy: -463.188337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.188337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.188337 (E_RNA) where: Base-Base interactions energy: -274.573 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.685 local terms energy: -187.930136 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -16.749 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -376.987001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.987001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.987001 (E_RNA) where: Base-Base interactions energy: -211.956 where: short stacking energy: -115.548 Base-Backbone interact. energy: 1.245 local terms energy: -166.275938 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -29.812 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: 84 Temperature: 1.300000 Total energy: -253.524928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.524928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.524928 (E_RNA) where: Base-Base interactions energy: -128.593 where: short stacking energy: -77.933 Base-Backbone interact. energy: 0.842 local terms energy: -125.774282 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: 1.935 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -192.933390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.933390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.933390 (E_RNA) where: Base-Base interactions energy: -70.004 where: short stacking energy: -46.028 Base-Backbone interact. energy: -0.716 local terms energy: -122.213430 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: 6.647 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: 85 Temperature: 0.900000 Total energy: -763.314070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.314070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.314070 (E_RNA) where: Base-Base interactions energy: -527.147 where: short stacking energy: -236.502 Base-Backbone interact. energy: -0.206 local terms energy: -235.960500 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -68.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -679.387298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.387298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.387298 (E_RNA) where: Base-Base interactions energy: -457.291 where: short stacking energy: -206.531 Base-Backbone interact. energy: -2.204 local terms energy: -219.892572 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -61.646 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: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -734.193919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.193919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.193919 (E_RNA) where: Base-Base interactions energy: -479.612 where: short stacking energy: -218.618 Base-Backbone interact. energy: -0.246 local terms energy: -254.336295 where: bonds (distance) C4'-P energy: -51.220 bonds (distance) P-C4' energy: -47.915 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -71.219 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -688.810666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.810666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.810666 (E_RNA) where: Base-Base interactions energy: -456.837 where: short stacking energy: -216.131 Base-Backbone interact. energy: -0.277 local terms energy: -231.696326 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -70.711 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: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -539.430246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.430246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.430246 (E_RNA) where: Base-Base interactions energy: -351.174 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.214 local terms energy: -188.042055 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -34.966 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: 85 Temperature: 1.150000 Total energy: -477.664559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.664559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.664559 (E_RNA) where: Base-Base interactions energy: -294.695 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.868 local terms energy: -182.102045 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -437.657722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.657722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.657722 (E_RNA) where: Base-Base interactions energy: -260.578 where: short stacking energy: -136.001 Base-Backbone interact. energy: 0.558 local terms energy: -177.637944 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -347.231521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.231521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.231521 (E_RNA) where: Base-Base interactions energy: -177.383 where: short stacking energy: -105.400 Base-Backbone interact. energy: -1.741 local terms energy: -168.108089 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -278.126337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.126337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.126337 (E_RNA) where: Base-Base interactions energy: -143.471 where: short stacking energy: -84.940 Base-Backbone interact. energy: -0.460 local terms energy: -134.195560 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -2.147 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: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -202.295611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.295611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.295611 (E_RNA) where: Base-Base interactions energy: -75.077 where: short stacking energy: -52.987 Base-Backbone interact. energy: -1.140 local terms energy: -126.079549 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: 7.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -784.851901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.851901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.851901 (E_RNA) where: Base-Base interactions energy: -547.955 where: short stacking energy: -240.326 Base-Backbone interact. energy: -0.788 local terms energy: -236.109407 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -70.549 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: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -674.688305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.688305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.688305 (E_RNA) where: Base-Base interactions energy: -454.196 where: short stacking energy: -215.442 Base-Backbone interact. energy: -0.308 local terms energy: -220.184141 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -55.697 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: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -724.676422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.676422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.676422 (E_RNA) where: Base-Base interactions energy: -474.646 where: short stacking energy: -225.844 Base-Backbone interact. energy: 0.364 local terms energy: -250.394131 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -58.344 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -71.829 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: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -696.306591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.306591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.306591 (E_RNA) where: Base-Base interactions energy: -451.272 where: short stacking energy: -221.385 Base-Backbone interact. energy: -0.706 local terms energy: -244.328547 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -73.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -548.175801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.175801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.175801 (E_RNA) where: Base-Base interactions energy: -345.490 where: short stacking energy: -164.309 Base-Backbone interact. energy: 0.107 local terms energy: -202.793156 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -479.496429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.496429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.496429 (E_RNA) where: Base-Base interactions energy: -285.243 where: short stacking energy: -163.632 Base-Backbone interact. energy: 1.401 local terms energy: -195.655012 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -432.260977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.260977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.260977 (E_RNA) where: Base-Base interactions energy: -255.540 where: short stacking energy: -122.043 Base-Backbone interact. energy: -1.139 local terms energy: -175.581881 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -320.844435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.844435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.844435 (E_RNA) where: Base-Base interactions energy: -162.199 where: short stacking energy: -86.103 Base-Backbone interact. energy: 2.114 local terms energy: -160.759980 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -206.127337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.127337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.127337 (E_RNA) where: Base-Base interactions energy: -72.616 where: short stacking energy: -49.841 Base-Backbone interact. energy: 0.920 local terms energy: -134.430898 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: 1.820 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: 86 Temperature: 1.350000 Total energy: -230.772511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.772511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.772511 (E_RNA) where: Base-Base interactions energy: -120.396 where: short stacking energy: -68.668 Base-Backbone interact. energy: -0.437 local terms energy: -109.939653 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: 1.473 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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -769.928071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.928071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.928071 (E_RNA) where: Base-Base interactions energy: -534.325 where: short stacking energy: -232.623 Base-Backbone interact. energy: -0.790 local terms energy: -234.812720 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -71.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -725.483960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.483960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.483960 (E_RNA) where: Base-Base interactions energy: -484.705 where: short stacking energy: -207.896 Base-Backbone interact. energy: -0.419 local terms energy: -240.359869 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -60.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -693.031473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.031473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.031473 (E_RNA) where: Base-Base interactions energy: -468.588 where: short stacking energy: -214.135 Base-Backbone interact. energy: -0.498 local terms energy: -223.945293 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -58.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -715.154525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.154525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.154525 (E_RNA) where: Base-Base interactions energy: -482.921 where: short stacking energy: -232.771 Base-Backbone interact. energy: -0.109 local terms energy: -232.124284 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -72.051 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: 87 Temperature: 1.100000 Total energy: -561.397751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.397751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.397751 (E_RNA) where: Base-Base interactions energy: -358.073 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.174 local terms energy: -203.150613 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -39.408 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: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -503.803610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.803610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.803610 (E_RNA) where: Base-Base interactions energy: -305.758 where: short stacking energy: -149.481 Base-Backbone interact. energy: 0.539 local terms energy: -198.584744 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -429.943797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.943797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.943797 (E_RNA) where: Base-Base interactions energy: -250.480 where: short stacking energy: -124.457 Base-Backbone interact. energy: -1.084 local terms energy: -178.379879 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -327.985692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.985692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.985692 (E_RNA) where: Base-Base interactions energy: -165.591 where: short stacking energy: -84.671 Base-Backbone interact. energy: -0.574 local terms energy: -161.821524 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -212.810059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.810059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.810059 (E_RNA) where: Base-Base interactions energy: -72.640 where: short stacking energy: -55.583 Base-Backbone interact. energy: -1.471 local terms energy: -138.698462 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: 3.652 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: 87 Temperature: 1.350000 Total energy: -240.594153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.594153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.594153 (E_RNA) where: Base-Base interactions energy: -99.298 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.982 local terms energy: -140.314592 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -779.184845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.184845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.184845 (E_RNA) where: Base-Base interactions energy: -542.758 where: short stacking energy: -233.220 Base-Backbone interact. energy: -0.219 local terms energy: -236.208450 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -69.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -727.262641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.262641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.262641 (E_RNA) where: Base-Base interactions energy: -491.602 where: short stacking energy: -229.807 Base-Backbone interact. energy: -0.445 local terms energy: -235.214861 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -686.398550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.398550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.398550 (E_RNA) where: Base-Base interactions energy: -450.837 where: short stacking energy: -216.599 Base-Backbone interact. energy: -0.381 local terms energy: -235.180030 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -68.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -654.098844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.098844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.098844 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -215.564 Base-Backbone interact. energy: -0.065 local terms energy: -216.245479 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -57.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -566.826541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.826541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.826541 (E_RNA) where: Base-Base interactions energy: -373.095 where: short stacking energy: -184.282 Base-Backbone interact. energy: -0.361 local terms energy: -193.370499 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -477.977730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.977730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.977730 (E_RNA) where: Base-Base interactions energy: -296.510 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.316 local terms energy: -181.152285 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -41.207 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: 88 Temperature: 1.200000 Total energy: -415.389763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.389763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.389763 (E_RNA) where: Base-Base interactions energy: -256.850 where: short stacking energy: -116.605 Base-Backbone interact. energy: -0.562 local terms energy: -157.977397 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -21.595 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: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -351.161314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.161314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.161314 (E_RNA) where: Base-Base interactions energy: -189.121 where: short stacking energy: -111.939 Base-Backbone interact. energy: 0.167 local terms energy: -162.207670 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -273.484378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.484378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.484378 (E_RNA) where: Base-Base interactions energy: -136.807 where: short stacking energy: -89.732 Base-Backbone interact. energy: 0.086 local terms energy: -136.762667 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -206.400921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.400921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.400921 (E_RNA) where: Base-Base interactions energy: -69.351 where: short stacking energy: -70.780 Base-Backbone interact. energy: -1.323 local terms energy: -135.727069 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -783.040516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.040516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.040516 (E_RNA) where: Base-Base interactions energy: -538.959 where: short stacking energy: -241.694 Base-Backbone interact. energy: -0.522 local terms energy: -243.559360 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -71.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -745.436656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.436656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.436656 (E_RNA) where: Base-Base interactions energy: -502.207 where: short stacking energy: -230.887 Base-Backbone interact. energy: -1.033 local terms energy: -242.196445 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -70.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -703.928175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.928175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.928175 (E_RNA) where: Base-Base interactions energy: -482.276 where: short stacking energy: -203.114 Base-Backbone interact. energy: -1.821 local terms energy: -219.830950 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -49.731 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -663.239608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.239608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.239608 (E_RNA) where: Base-Base interactions energy: -442.062 where: short stacking energy: -204.610 Base-Backbone interact. energy: -1.146 local terms energy: -220.032121 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -58.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -601.691186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.691186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.691186 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -194.677 Base-Backbone interact. energy: -0.538 local terms energy: -216.702650 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -59.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -417.810204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.810204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.810204 (E_RNA) where: Base-Base interactions energy: -246.379 where: short stacking energy: -135.369 Base-Backbone interact. energy: -1.542 local terms energy: -169.889416 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -18.700 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -411.162408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.162408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.162408 (E_RNA) where: Base-Base interactions energy: -235.604 where: short stacking energy: -118.191 Base-Backbone interact. energy: -1.602 local terms energy: -173.956804 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -25.781 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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -260.531234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.531234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.531234 (E_RNA) where: Base-Base interactions energy: -132.828 where: short stacking energy: -81.890 Base-Backbone interact. energy: -0.415 local terms energy: -127.288049 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: 5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -292.496641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.496641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.496641 (E_RNA) where: Base-Base interactions energy: -140.552 where: short stacking energy: -83.066 Base-Backbone interact. energy: -0.813 local terms energy: -151.131548 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -17.842 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -190.052149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.052149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.052149 (E_RNA) where: Base-Base interactions energy: -63.460 where: short stacking energy: -60.734 Base-Backbone interact. energy: -0.729 local terms energy: -125.863612 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: 2.955 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -757.567746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.567746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.567746 (E_RNA) where: Base-Base interactions energy: -503.703 where: short stacking energy: -246.289 Base-Backbone interact. energy: -0.181 local terms energy: -253.684077 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -53.693 flat angles P-C4'-P energy: -32.151 tors. eta vs tors. theta energy: -78.165 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: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -747.870296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.870296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.870296 (E_RNA) where: Base-Base interactions energy: -508.075 where: short stacking energy: -220.518 Base-Backbone interact. energy: -0.826 local terms energy: -238.970153 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -67.615 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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -710.512753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.512753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.512753 (E_RNA) where: Base-Base interactions energy: -482.892 where: short stacking energy: -208.701 Base-Backbone interact. energy: -0.435 local terms energy: -227.185551 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -55.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -625.705959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.705959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.705959 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -189.031 Base-Backbone interact. energy: -0.440 local terms energy: -215.515229 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -58.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -563.043630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043630 (E_RNA) where: Base-Base interactions energy: -364.716 where: short stacking energy: -177.595 Base-Backbone interact. energy: 6.872 local terms energy: -205.200049 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -434.011365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.011365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.011365 (E_RNA) where: Base-Base interactions energy: -272.959 where: short stacking energy: -130.739 Base-Backbone interact. energy: -1.152 local terms energy: -159.901026 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -405.642575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.642575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.642575 (E_RNA) where: Base-Base interactions energy: -240.376 where: short stacking energy: -110.752 Base-Backbone interact. energy: 0.308 local terms energy: -165.574946 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -275.337166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.337166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.337166 (E_RNA) where: Base-Base interactions energy: -138.723 where: short stacking energy: -89.374 Base-Backbone interact. energy: 0.539 local terms energy: -137.153622 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -3.600 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: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -256.628695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.628695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.628695 (E_RNA) where: Base-Base interactions energy: -121.954 where: short stacking energy: -60.196 Base-Backbone interact. energy: 1.633 local terms energy: -136.307731 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: 2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -192.011938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.011938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.011938 (E_RNA) where: Base-Base interactions energy: -75.847 where: short stacking energy: -53.282 Base-Backbone interact. energy: 3.406 local terms energy: -119.570786 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: 6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -767.898063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.898063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.898063 (E_RNA) where: Base-Base interactions energy: -511.796 where: short stacking energy: -246.937 Base-Backbone interact. energy: -0.020 local terms energy: -256.081903 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -76.943 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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -731.740663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.740663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.740663 (E_RNA) where: Base-Base interactions energy: -496.551 where: short stacking energy: -220.422 Base-Backbone interact. energy: -0.557 local terms energy: -234.632543 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -739.613447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.613447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.613447 (E_RNA) where: Base-Base interactions energy: -498.350 where: short stacking energy: -222.235 Base-Backbone interact. energy: 1.316 local terms energy: -242.578707 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -66.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -628.218477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.218477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.218477 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -197.615 Base-Backbone interact. energy: -0.877 local terms energy: -218.904372 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -46.451 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -53.548 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -569.682221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.682221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.682221 (E_RNA) where: Base-Base interactions energy: -360.395 where: short stacking energy: -183.826 Base-Backbone interact. energy: -0.212 local terms energy: -209.074610 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -476.964223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.964223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.964223 (E_RNA) where: Base-Base interactions energy: -308.384 where: short stacking energy: -142.519 Base-Backbone interact. energy: 1.150 local terms energy: -169.729475 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -33.770 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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -469.571043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.571043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.571043 (E_RNA) where: Base-Base interactions energy: -283.344 where: short stacking energy: -139.710 Base-Backbone interact. energy: -1.054 local terms energy: -185.172774 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -29.657 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: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -281.459737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.459737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.459737 (E_RNA) where: Base-Base interactions energy: -136.713 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.858 local terms energy: -143.888221 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -234.522560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.522560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.522560 (E_RNA) where: Base-Base interactions energy: -78.726 where: short stacking energy: -76.959 Base-Backbone interact. energy: -0.687 local terms energy: -155.109600 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -16.028 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -221.540210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.540210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.540210 (E_RNA) where: Base-Base interactions energy: -103.030 where: short stacking energy: -77.743 Base-Backbone interact. energy: 2.324 local terms energy: -120.833424 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -761.960505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.960505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.960505 (E_RNA) where: Base-Base interactions energy: -506.445 where: short stacking energy: -235.248 Base-Backbone interact. energy: -0.125 local terms energy: -255.390025 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -74.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -739.079095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.079095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.079095 (E_RNA) where: Base-Base interactions energy: -494.974 where: short stacking energy: -227.930 Base-Backbone interact. energy: -0.991 local terms energy: -243.114163 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -70.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -732.115848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.115848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.115848 (E_RNA) where: Base-Base interactions energy: -490.435 where: short stacking energy: -225.512 Base-Backbone interact. energy: -0.013 local terms energy: -241.668054 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -68.581 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -623.549732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.549732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.549732 (E_RNA) where: Base-Base interactions energy: -409.824 where: short stacking energy: -189.304 Base-Backbone interact. energy: -0.950 local terms energy: -212.775679 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -581.626162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.626162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.626162 (E_RNA) where: Base-Base interactions energy: -376.643 where: short stacking energy: -180.468 Base-Backbone interact. energy: 0.945 local terms energy: -205.928037 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -466.516906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.516906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.516906 (E_RNA) where: Base-Base interactions energy: -301.743 where: short stacking energy: -125.558 Base-Backbone interact. energy: 2.507 local terms energy: -167.281149 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -14.060 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: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -464.940189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.940189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.940189 (E_RNA) where: Base-Base interactions energy: -290.867 where: short stacking energy: -128.354 Base-Backbone interact. energy: -0.047 local terms energy: -174.025703 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -26.981 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: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -291.392630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.392630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.392630 (E_RNA) where: Base-Base interactions energy: -137.729 where: short stacking energy: -92.649 Base-Backbone interact. energy: -0.691 local terms energy: -152.973560 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -13.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -214.963726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.963726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.963726 (E_RNA) where: Base-Base interactions energy: -81.696 where: short stacking energy: -75.686 Base-Backbone interact. energy: -0.340 local terms energy: -132.928129 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -2.150 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: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -210.319102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.319102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.319102 (E_RNA) where: Base-Base interactions energy: -89.480 where: short stacking energy: -43.664 Base-Backbone interact. energy: -0.646 local terms energy: -120.192291 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: 14.636 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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -763.293811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.293811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.293811 (E_RNA) where: Base-Base interactions energy: -510.665 where: short stacking energy: -248.431 Base-Backbone interact. energy: -0.375 local terms energy: -252.253439 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -77.475 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -750.062580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.062580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.062580 (E_RNA) where: Base-Base interactions energy: -507.908 where: short stacking energy: -230.651 Base-Backbone interact. energy: 0.500 local terms energy: -242.654237 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -64.787 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: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -712.381093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.381093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.381093 (E_RNA) where: Base-Base interactions energy: -483.507 where: short stacking energy: -208.976 Base-Backbone interact. energy: -0.001 local terms energy: -228.872327 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -60.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -641.325383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.325383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.325383 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -192.164 Base-Backbone interact. energy: -0.823 local terms energy: -213.057581 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -49.350 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -567.896421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.896421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.896421 (E_RNA) where: Base-Base interactions energy: -360.641 where: short stacking energy: -187.177 Base-Backbone interact. energy: -0.469 local terms energy: -206.786322 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -49.976 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -502.078484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.078484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.078484 (E_RNA) where: Base-Base interactions energy: -319.370 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.280 local terms energy: -182.428437 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -447.249429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.249429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.249429 (E_RNA) where: Base-Base interactions energy: -268.568 where: short stacking energy: -130.526 Base-Backbone interact. energy: 0.476 local terms energy: -179.157896 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -352.587097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.587097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.587097 (E_RNA) where: Base-Base interactions energy: -210.861 where: short stacking energy: -112.900 Base-Backbone interact. energy: -0.775 local terms energy: -140.951682 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -15.051 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: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -208.477288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.477288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.477288 (E_RNA) where: Base-Base interactions energy: -73.484 where: short stacking energy: -58.482 Base-Backbone interact. energy: -1.263 local terms energy: -133.729844 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -198.414418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.414418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.414418 (E_RNA) where: Base-Base interactions energy: -73.683 where: short stacking energy: -49.268 Base-Backbone interact. energy: 2.501 local terms energy: -127.232272 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: 3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -765.226431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.226431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.226431 (E_RNA) where: Base-Base interactions energy: -511.212 where: short stacking energy: -243.811 Base-Backbone interact. energy: -0.534 local terms energy: -253.480287 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -72.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -741.171217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.171217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.171217 (E_RNA) where: Base-Base interactions energy: -516.682 where: short stacking energy: -233.323 Base-Backbone interact. energy: 0.458 local terms energy: -224.947757 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -674.852086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.852086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.852086 (E_RNA) where: Base-Base interactions energy: -457.451 where: short stacking energy: -182.081 Base-Backbone interact. energy: -1.803 local terms energy: -215.598634 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -32.167 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: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -685.412280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.412280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.412280 (E_RNA) where: Base-Base interactions energy: -470.107 where: short stacking energy: -202.494 Base-Backbone interact. energy: -1.439 local terms energy: -213.865474 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -60.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -582.576341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.576341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576341 (E_RNA) where: Base-Base interactions energy: -375.520 where: short stacking energy: -177.172 Base-Backbone interact. energy: -1.278 local terms energy: -205.778879 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -28.639 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: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -493.878327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.878327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.878327 (E_RNA) where: Base-Base interactions energy: -309.005 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.847 local terms energy: -184.026160 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -32.100 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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -380.646025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.646025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.646025 (E_RNA) where: Base-Base interactions energy: -217.579 where: short stacking energy: -113.939 Base-Backbone interact. energy: -0.594 local terms energy: -162.472484 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -343.714782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.714782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.714782 (E_RNA) where: Base-Base interactions energy: -199.798 where: short stacking energy: -100.385 Base-Backbone interact. energy: 1.829 local terms energy: -145.745719 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -9.625 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -213.242619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.242619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.242619 (E_RNA) where: Base-Base interactions energy: -74.795 where: short stacking energy: -60.705 Base-Backbone interact. energy: -0.780 local terms energy: -137.667758 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: 6.178 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: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -194.314876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.314876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.314876 (E_RNA) where: Base-Base interactions energy: -61.926 where: short stacking energy: -51.001 Base-Backbone interact. energy: 1.852 local terms energy: -134.240904 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -750.907275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.907275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.907275 (E_RNA) where: Base-Base interactions energy: -496.987 where: short stacking energy: -244.720 Base-Backbone interact. energy: -0.140 local terms energy: -253.780836 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -77.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -746.033202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.033202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.033202 (E_RNA) where: Base-Base interactions energy: -512.531 where: short stacking energy: -231.756 Base-Backbone interact. energy: -0.189 local terms energy: -233.313662 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -64.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -693.396804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.396804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.396804 (E_RNA) where: Base-Base interactions energy: -467.409 where: short stacking energy: -193.649 Base-Backbone interact. energy: -0.767 local terms energy: -225.221158 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -56.058 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: 95 Temperature: 1.050000 Total energy: -690.600100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.600100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.600100 (E_RNA) where: Base-Base interactions energy: -463.492 where: short stacking energy: -195.936 Base-Backbone interact. energy: -0.273 local terms energy: -226.834808 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -58.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -565.879368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.879368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879368 (E_RNA) where: Base-Base interactions energy: -365.429 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.869 local terms energy: -199.581636 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -508.303350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.303350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.303350 (E_RNA) where: Base-Base interactions energy: -308.849 where: short stacking energy: -148.594 Base-Backbone interact. energy: 0.517 local terms energy: -199.971548 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -342.674627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.674627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.674627 (E_RNA) where: Base-Base interactions energy: -182.035 where: short stacking energy: -99.517 Base-Backbone interact. energy: 0.710 local terms energy: -161.349852 where: bonds (distance) C4'-P energy: -39.850 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -349.055371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.055371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.055371 (E_RNA) where: Base-Base interactions energy: -203.502 where: short stacking energy: -89.373 Base-Backbone interact. energy: -0.789 local terms energy: -144.765172 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -11.095 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: 95 Temperature: 1.300000 Total energy: -208.455188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455188 (E_RNA) where: Base-Base interactions energy: -69.871 where: short stacking energy: -52.733 Base-Backbone interact. energy: -1.165 local terms energy: -137.419325 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: 4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -211.929105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.929105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.929105 (E_RNA) where: Base-Base interactions energy: -75.942 where: short stacking energy: -57.923 Base-Backbone interact. energy: -0.635 local terms energy: -135.352439 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: 0.503 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: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -759.228004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.228004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.228004 (E_RNA) where: Base-Base interactions energy: -517.845 where: short stacking energy: -235.580 Base-Backbone interact. energy: -0.213 local terms energy: -241.169366 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -714.265578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.265578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.265578 (E_RNA) where: Base-Base interactions energy: -461.237 where: short stacking energy: -208.454 Base-Backbone interact. energy: -0.098 local terms energy: -252.930288 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -52.741 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -67.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -716.180026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.180026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.180026 (E_RNA) where: Base-Base interactions energy: -490.977 where: short stacking energy: -208.571 Base-Backbone interact. energy: -1.700 local terms energy: -223.502464 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -696.821480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.821480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.821480 (E_RNA) where: Base-Base interactions energy: -482.308 where: short stacking energy: -197.959 Base-Backbone interact. energy: -0.680 local terms energy: -213.833851 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -52.075 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: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -556.713781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.713781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713781 (E_RNA) where: Base-Base interactions energy: -347.445 where: short stacking energy: -175.153 Base-Backbone interact. energy: -1.416 local terms energy: -207.852163 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -527.958499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.958499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.958499 (E_RNA) where: Base-Base interactions energy: -326.243 where: short stacking energy: -172.592 Base-Backbone interact. energy: 0.069 local terms energy: -201.783871 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -363.271950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.271950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.271950 (E_RNA) where: Base-Base interactions energy: -200.643 where: short stacking energy: -109.782 Base-Backbone interact. energy: 1.865 local terms energy: -164.494352 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -22.361 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: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -354.002585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.002585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.002585 (E_RNA) where: Base-Base interactions energy: -200.562 where: short stacking energy: -94.435 Base-Backbone interact. energy: -0.514 local terms energy: -152.927091 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -12.785 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -210.196035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.196035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.196035 (E_RNA) where: Base-Base interactions energy: -97.468 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.838 local terms energy: -111.890690 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -10.339 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -199.870980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.870980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.870980 (E_RNA) where: Base-Base interactions energy: -71.240 where: short stacking energy: -68.732 Base-Backbone interact. energy: -0.468 local terms energy: -128.162642 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -749.391619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.391619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.391619 (E_RNA) where: Base-Base interactions energy: -510.915 where: short stacking energy: -228.638 Base-Backbone interact. energy: -0.910 local terms energy: -237.565972 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -723.753952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.753952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.753952 (E_RNA) where: Base-Base interactions energy: -492.896 where: short stacking energy: -235.540 Base-Backbone interact. energy: -0.551 local terms energy: -230.306647 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -41.122 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -700.637722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.637722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.637722 (E_RNA) where: Base-Base interactions energy: -478.735 where: short stacking energy: -214.603 Base-Backbone interact. energy: -0.993 local terms energy: -220.909564 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -57.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -675.530810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.530810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.530810 (E_RNA) where: Base-Base interactions energy: -464.490 where: short stacking energy: -185.288 Base-Backbone interact. energy: -1.149 local terms energy: -209.891175 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -566.029651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.029651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.029651 (E_RNA) where: Base-Base interactions energy: -371.191 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.533 local terms energy: -194.305786 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -546.652587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.652587 (E_RNA) where: Base-Base interactions energy: -341.888 where: short stacking energy: -177.933 Base-Backbone interact. energy: -0.763 local terms energy: -204.000862 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -46.544 flat angles P-C4'-P energy: -29.553 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -356.181847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.181847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.181847 (E_RNA) where: Base-Base interactions energy: -197.611 where: short stacking energy: -99.366 Base-Backbone interact. energy: 0.179 local terms energy: -158.749893 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -345.492404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.492404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.492404 (E_RNA) where: Base-Base interactions energy: -199.436 where: short stacking energy: -103.049 Base-Backbone interact. energy: 0.036 local terms energy: -146.092690 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -212.666192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.666192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.666192 (E_RNA) where: Base-Base interactions energy: -69.495 where: short stacking energy: -65.316 Base-Backbone interact. energy: 0.700 local terms energy: -143.871365 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -188.275808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.275808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.275808 (E_RNA) where: Base-Base interactions energy: -75.818 where: short stacking energy: -55.733 Base-Backbone interact. energy: -1.246 local terms energy: -111.211591 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -11.923 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: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -744.292272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.292272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.292272 (E_RNA) where: Base-Base interactions energy: -500.414 where: short stacking energy: -234.739 Base-Backbone interact. energy: -0.071 local terms energy: -243.807642 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -67.403 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: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -728.644390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.644390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.644390 (E_RNA) where: Base-Base interactions energy: -473.167 where: short stacking energy: -219.022 Base-Backbone interact. energy: -0.428 local terms energy: -255.048755 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -73.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -679.631663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.631663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.631663 (E_RNA) where: Base-Base interactions energy: -456.411 where: short stacking energy: -202.743 Base-Backbone interact. energy: -2.365 local terms energy: -220.855571 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -54.062 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: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -696.945803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.945803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.945803 (E_RNA) where: Base-Base interactions energy: -454.805 where: short stacking energy: -213.258 Base-Backbone interact. energy: -0.336 local terms energy: -241.805186 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -63.554 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: 98 Temperature: 1.100000 Total energy: -543.595738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.595738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.595738 (E_RNA) where: Base-Base interactions energy: -346.290 where: short stacking energy: -182.787 Base-Backbone interact. energy: -0.110 local terms energy: -197.196184 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -568.020769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.020769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.020769 (E_RNA) where: Base-Base interactions energy: -362.515 where: short stacking energy: -171.183 Base-Backbone interact. energy: 1.079 local terms energy: -206.585020 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -53.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -434.926829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.926829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.926829 (E_RNA) where: Base-Base interactions energy: -254.765 where: short stacking energy: -146.788 Base-Backbone interact. energy: 1.376 local terms energy: -181.537618 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -398.305620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.305620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.305620 (E_RNA) where: Base-Base interactions energy: -239.776 where: short stacking energy: -125.876 Base-Backbone interact. energy: -0.619 local terms energy: -157.910655 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -202.245267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.245267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.245267 (E_RNA) where: Base-Base interactions energy: -70.976 where: short stacking energy: -68.647 Base-Backbone interact. energy: 1.116 local terms energy: -132.386103 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: 2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -203.153923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.153923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.153923 (E_RNA) where: Base-Base interactions energy: -96.671 where: short stacking energy: -58.263 Base-Backbone interact. energy: -0.022 local terms energy: -106.460532 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: 10.630 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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -737.026974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.026974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.026974 (E_RNA) where: Base-Base interactions energy: -491.130 where: short stacking energy: -218.520 Base-Backbone interact. energy: -0.410 local terms energy: -245.486939 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -726.318179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.318179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.318179 (E_RNA) where: Base-Base interactions energy: -486.707 where: short stacking energy: -215.958 Base-Backbone interact. energy: 0.022 local terms energy: -239.633488 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -688.757989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.757989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.757989 (E_RNA) where: Base-Base interactions energy: -474.376 where: short stacking energy: -214.895 Base-Backbone interact. energy: 0.131 local terms energy: -214.513384 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -687.563463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.563463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.563463 (E_RNA) where: Base-Base interactions energy: -460.771 where: short stacking energy: -209.996 Base-Backbone interact. energy: 0.267 local terms energy: -227.058643 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -538.605936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.605936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.605936 (E_RNA) where: Base-Base interactions energy: -348.418 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.558 local terms energy: -189.630218 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -551.827947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.827947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.827947 (E_RNA) where: Base-Base interactions energy: -347.709 where: short stacking energy: -169.334 Base-Backbone interact. energy: -1.486 local terms energy: -202.633730 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -428.696235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.696235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.696235 (E_RNA) where: Base-Base interactions energy: -259.575 where: short stacking energy: -129.318 Base-Backbone interact. energy: -0.177 local terms energy: -168.944170 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -22.001 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -377.890955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.890955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.890955 (E_RNA) where: Base-Base interactions energy: -216.249 where: short stacking energy: -102.745 Base-Backbone interact. energy: -0.663 local terms energy: -160.979582 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -16.128 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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -217.172765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.172765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.172765 (E_RNA) where: Base-Base interactions energy: -77.621 where: short stacking energy: -69.357 Base-Backbone interact. energy: -0.156 local terms energy: -139.396099 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -197.964319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.964319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.964319 (E_RNA) where: Base-Base interactions energy: -64.653 where: short stacking energy: -61.219 Base-Backbone interact. energy: 2.066 local terms energy: -135.377744 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -732.778132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.778132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.778132 (E_RNA) where: Base-Base interactions energy: -488.756 where: short stacking energy: -220.333 Base-Backbone interact. energy: -0.266 local terms energy: -243.755723 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -70.003 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -716.153135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.153135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.153135 (E_RNA) where: Base-Base interactions energy: -486.186 where: short stacking energy: -223.109 Base-Backbone interact. energy: -0.023 local terms energy: -229.944156 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -61.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -708.788983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.788983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.788983 (E_RNA) where: Base-Base interactions energy: -462.399 where: short stacking energy: -198.439 Base-Backbone interact. energy: -0.070 local terms energy: -246.319751 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -69.430 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: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -644.750367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.750367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.750367 (E_RNA) where: Base-Base interactions energy: -442.389 where: short stacking energy: -190.259 Base-Backbone interact. energy: -0.111 local terms energy: -202.251149 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -581.895188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.895188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.895188 (E_RNA) where: Base-Base interactions energy: -369.126 where: short stacking energy: -160.469 Base-Backbone interact. energy: -1.655 local terms energy: -211.114670 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -45.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -521.024699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.024699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.024699 (E_RNA) where: Base-Base interactions energy: -316.432 where: short stacking energy: -154.811 Base-Backbone interact. energy: -1.880 local terms energy: -202.712579 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -46.698 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: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -421.702861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.702861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.702861 (E_RNA) where: Base-Base interactions energy: -248.640 where: short stacking energy: -119.458 Base-Backbone interact. energy: -0.733 local terms energy: -172.329853 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -382.484665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.484665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.484665 (E_RNA) where: Base-Base interactions energy: -214.819 where: short stacking energy: -102.877 Base-Backbone interact. energy: -0.891 local terms energy: -166.774179 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -211.000517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.000517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.000517 (E_RNA) where: Base-Base interactions energy: -76.207 where: short stacking energy: -64.837 Base-Backbone interact. energy: 0.662 local terms energy: -135.455652 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -186.115396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.115396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.115396 (E_RNA) where: Base-Base interactions energy: -59.107 where: short stacking energy: -52.459 Base-Backbone interact. energy: 0.154 local terms energy: -127.162177 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: 1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -730.853149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.853149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.853149 (E_RNA) where: Base-Base interactions energy: -485.025 where: short stacking energy: -224.880 Base-Backbone interact. energy: -0.339 local terms energy: -245.488361 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -50.348 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -70.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -727.903499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.903499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.903499 (E_RNA) where: Base-Base interactions energy: -484.620 where: short stacking energy: -219.311 Base-Backbone interact. energy: -0.304 local terms energy: -242.979175 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -67.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -702.793883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.793883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.793883 (E_RNA) where: Base-Base interactions energy: -457.143 where: short stacking energy: -210.169 Base-Backbone interact. energy: -1.042 local terms energy: -244.608819 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -63.921 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -620.793986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.793986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.793986 (E_RNA) where: Base-Base interactions energy: -438.073 where: short stacking energy: -187.743 Base-Backbone interact. energy: 2.627 local terms energy: -185.348609 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.823 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -578.152162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.152162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.152162 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -174.552 Base-Backbone interact. energy: 3.076 local terms energy: -210.051864 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -537.402480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.402480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.402480 (E_RNA) where: Base-Base interactions energy: -336.874 where: short stacking energy: -153.629 Base-Backbone interact. energy: 0.758 local terms energy: -201.286136 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -34.720 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -432.459486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.459486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.459486 (E_RNA) where: Base-Base interactions energy: -267.398 where: short stacking energy: -131.261 Base-Backbone interact. energy: -2.023 local terms energy: -163.038952 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -365.428867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.428867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.428867 (E_RNA) where: Base-Base interactions energy: -202.439 where: short stacking energy: -105.039 Base-Backbone interact. energy: -0.708 local terms energy: -162.282471 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -202.696283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.696283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.696283 (E_RNA) where: Base-Base interactions energy: -79.573 where: short stacking energy: -71.562 Base-Backbone interact. energy: -0.643 local terms energy: -122.480159 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: 5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -195.264538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.264538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.264538 (E_RNA) where: Base-Base interactions energy: -64.408 where: short stacking energy: -62.822 Base-Backbone interact. energy: -0.482 local terms energy: -130.374719 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -5.957 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: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -759.882152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.882152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.882152 (E_RNA) where: Base-Base interactions energy: -507.977 where: short stacking energy: -235.319 Base-Backbone interact. energy: -1.419 local terms energy: -250.486054 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -74.165 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: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -727.220091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.220091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.220091 (E_RNA) where: Base-Base interactions energy: -494.548 where: short stacking energy: -218.518 Base-Backbone interact. energy: -0.748 local terms energy: -231.924459 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -64.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -706.301791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.301791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.301791 (E_RNA) where: Base-Base interactions energy: -482.837 where: short stacking energy: -224.441 Base-Backbone interact. energy: -0.824 local terms energy: -222.640545 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -61.648 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -605.197855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.197855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.197855 (E_RNA) where: Base-Base interactions energy: -401.700 where: short stacking energy: -182.363 Base-Backbone interact. energy: 4.039 local terms energy: -207.536997 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -52.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -588.672181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.672181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.672181 (E_RNA) where: Base-Base interactions energy: -392.233 where: short stacking energy: -197.047 Base-Backbone interact. energy: -0.605 local terms energy: -195.834233 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -543.520972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.520972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.520972 (E_RNA) where: Base-Base interactions energy: -353.255 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.455 local terms energy: -189.810905 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -398.102746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.102746 (E_RNA) where: Base-Base interactions energy: -215.295 where: short stacking energy: -121.588 Base-Backbone interact. energy: -0.133 local terms energy: -182.674887 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -394.293037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.293037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.293037 (E_RNA) where: Base-Base interactions energy: -235.701 where: short stacking energy: -120.943 Base-Backbone interact. energy: 0.377 local terms energy: -158.969334 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -273.412201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.412201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.412201 (E_RNA) where: Base-Base interactions energy: -128.497 where: short stacking energy: -91.218 Base-Backbone interact. energy: -0.658 local terms energy: -144.257432 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -13.333 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: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -186.524811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.524811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.524811 (E_RNA) where: Base-Base interactions energy: -59.588 where: short stacking energy: -48.935 Base-Backbone interact. energy: 0.306 local terms energy: -127.242366 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: 7.833 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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -754.543935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.543935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.543935 (E_RNA) where: Base-Base interactions energy: -504.945 where: short stacking energy: -233.519 Base-Backbone interact. energy: -0.954 local terms energy: -248.645802 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -39.933 tors. eta vs tors. theta energy: -71.068 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -720.545585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.545585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.545585 (E_RNA) where: Base-Base interactions energy: -475.329 where: short stacking energy: -219.080 Base-Backbone interact. energy: -0.878 local terms energy: -244.338816 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -64.211 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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -725.387199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.387199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.387199 (E_RNA) where: Base-Base interactions energy: -484.384 where: short stacking energy: -226.577 Base-Backbone interact. energy: -0.409 local terms energy: -240.594455 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -592.180511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.180511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180511 (E_RNA) where: Base-Base interactions energy: -375.233 where: short stacking energy: -188.403 Base-Backbone interact. energy: -1.099 local terms energy: -215.848719 where: bonds (distance) C4'-P energy: -46.753 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -596.786249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.786249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.786249 (E_RNA) where: Base-Base interactions energy: -394.829 where: short stacking energy: -184.190 Base-Backbone interact. energy: -0.979 local terms energy: -200.978191 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -543.337065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.337065 (E_RNA) where: Base-Base interactions energy: -343.314 where: short stacking energy: -181.151 Base-Backbone interact. energy: -0.859 local terms energy: -199.163660 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -444.247311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.247311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.247311 (E_RNA) where: Base-Base interactions energy: -266.341 where: short stacking energy: -126.863 Base-Backbone interact. energy: -1.166 local terms energy: -176.739934 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -42.180 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -19.311 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: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -383.120182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.120182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.120182 (E_RNA) where: Base-Base interactions energy: -235.976 where: short stacking energy: -126.999 Base-Backbone interact. energy: -0.935 local terms energy: -146.208923 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -14.726 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: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -249.663745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.663745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.663745 (E_RNA) where: Base-Base interactions energy: -109.717 where: short stacking energy: -58.375 Base-Backbone interact. energy: -0.098 local terms energy: -139.848912 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -194.269572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.269572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.269572 (E_RNA) where: Base-Base interactions energy: -71.900 where: short stacking energy: -52.533 Base-Backbone interact. energy: 0.318 local terms energy: -122.687453 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -47.715 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: 4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -746.634245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.634245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.634245 (E_RNA) where: Base-Base interactions energy: -492.162 where: short stacking energy: -230.922 Base-Backbone interact. energy: -0.120 local terms energy: -254.351869 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -705.279212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.279212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.279212 (E_RNA) where: Base-Base interactions energy: -480.663 where: short stacking energy: -216.794 Base-Backbone interact. energy: -0.683 local terms energy: -223.934056 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -39.911 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -61.655 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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -720.780469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.780469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.780469 (E_RNA) where: Base-Base interactions energy: -485.530 where: short stacking energy: -219.301 Base-Backbone interact. energy: -0.570 local terms energy: -234.680884 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -50.608 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -66.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -600.107386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.107386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.107386 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -176.937 Base-Backbone interact. energy: 1.209 local terms energy: -220.918915 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -557.578050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.578050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.578050 (E_RNA) where: Base-Base interactions energy: -352.161 where: short stacking energy: -190.674 Base-Backbone interact. energy: 1.145 local terms energy: -206.562259 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -44.727 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -54.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -555.492251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492251 (E_RNA) where: Base-Base interactions energy: -356.827 where: short stacking energy: -160.037 Base-Backbone interact. energy: -1.202 local terms energy: -197.463457 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -39.082 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -379.971907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.971907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.971907 (E_RNA) where: Base-Base interactions energy: -227.854 where: short stacking energy: -95.973 Base-Backbone interact. energy: 0.521 local terms energy: -152.638913 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -13.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -378.789619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.789619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.789619 (E_RNA) where: Base-Base interactions energy: -220.771 where: short stacking energy: -113.822 Base-Backbone interact. energy: -1.029 local terms energy: -156.989603 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -216.920433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.920433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.920433 (E_RNA) where: Base-Base interactions energy: -90.879 where: short stacking energy: -76.345 Base-Backbone interact. energy: 0.393 local terms energy: -126.435009 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: 5.992 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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -189.733282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.733282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.733282 (E_RNA) where: Base-Base interactions energy: -60.406 where: short stacking energy: -50.396 Base-Backbone interact. energy: 0.782 local terms energy: -130.109021 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: 2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -764.077735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.077735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.077735 (E_RNA) where: Base-Base interactions energy: -500.793 where: short stacking energy: -245.304 Base-Backbone interact. energy: 0.287 local terms energy: -263.572005 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -725.813653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.813653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.813653 (E_RNA) where: Base-Base interactions energy: -488.596 where: short stacking energy: -214.793 Base-Backbone interact. energy: -0.253 local terms energy: -236.964683 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -51.819 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -700.857706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.857706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.857706 (E_RNA) where: Base-Base interactions energy: -477.348 where: short stacking energy: -212.892 Base-Backbone interact. energy: -0.376 local terms energy: -223.133105 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -61.141 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -576.501174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.501174 (E_RNA) where: Base-Base interactions energy: -358.401 where: short stacking energy: -190.598 Base-Backbone interact. energy: -1.551 local terms energy: -216.549219 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -60.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -578.394266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.394266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.394266 (E_RNA) where: Base-Base interactions energy: -389.137 where: short stacking energy: -182.737 Base-Backbone interact. energy: 1.772 local terms energy: -191.029097 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -17.322 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -571.780329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.780329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.780329 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -179.468 Base-Backbone interact. energy: -1.582 local terms energy: -182.222055 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -403.791943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.791943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.791943 (E_RNA) where: Base-Base interactions energy: -233.714 where: short stacking energy: -126.299 Base-Backbone interact. energy: -1.139 local terms energy: -168.938944 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -30.482 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: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -378.546952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.546952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.546952 (E_RNA) where: Base-Base interactions energy: -234.507 where: short stacking energy: -112.522 Base-Backbone interact. energy: -0.283 local terms energy: -143.757805 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -221.646235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.646235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.646235 (E_RNA) where: Base-Base interactions energy: -94.720 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.425 local terms energy: -126.501568 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -8.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -198.626087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.626087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.626087 (E_RNA) where: Base-Base interactions energy: -84.577 where: short stacking energy: -52.742 Base-Backbone interact. energy: -1.559 local terms energy: -112.489507 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: 8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -758.946553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.946553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.946553 (E_RNA) where: Base-Base interactions energy: -503.280 where: short stacking energy: -244.507 Base-Backbone interact. energy: -1.299 local terms energy: -254.366867 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -55.618 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -76.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -735.805254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.805254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.805254 (E_RNA) where: Base-Base interactions energy: -486.866 where: short stacking energy: -217.888 Base-Backbone interact. energy: -3.398 local terms energy: -245.542192 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -698.540162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.540162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.540162 (E_RNA) where: Base-Base interactions energy: -472.291 where: short stacking energy: -209.120 Base-Backbone interact. energy: -1.027 local terms energy: -225.222089 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -64.894 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: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -599.742097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.742097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.742097 (E_RNA) where: Base-Base interactions energy: -372.528 where: short stacking energy: -176.644 Base-Backbone interact. energy: -0.505 local terms energy: -226.709106 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -54.315 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: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -584.024465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.024465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024465 (E_RNA) where: Base-Base interactions energy: -374.252 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.272 local terms energy: -209.500666 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -565.344511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.344511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.344511 (E_RNA) where: Base-Base interactions energy: -368.556 where: short stacking energy: -162.542 Base-Backbone interact. energy: 1.218 local terms energy: -198.006459 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -437.266564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.266564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.266564 (E_RNA) where: Base-Base interactions energy: -280.186 where: short stacking energy: -122.192 Base-Backbone interact. energy: 1.458 local terms energy: -158.538254 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -17.133 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -345.401902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.401902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.401902 (E_RNA) where: Base-Base interactions energy: -194.300 where: short stacking energy: -120.834 Base-Backbone interact. energy: -0.835 local terms energy: -150.266932 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -24.562 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: 106 Temperature: 1.300000 Total energy: -237.524404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.524404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.524404 (E_RNA) where: Base-Base interactions energy: -109.140 where: short stacking energy: -80.054 Base-Backbone interact. energy: -1.056 local terms energy: -127.328328 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -209.266806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.266806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.266806 (E_RNA) where: Base-Base interactions energy: -71.321 where: short stacking energy: -57.648 Base-Backbone interact. energy: -0.636 local terms energy: -137.308978 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -5.160 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: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -762.799341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.799341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.799341 (E_RNA) where: Base-Base interactions energy: -508.974 where: short stacking energy: -241.218 Base-Backbone interact. energy: -1.157 local terms energy: -252.669067 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -73.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -713.111206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.111206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.111206 (E_RNA) where: Base-Base interactions energy: -481.383 where: short stacking energy: -209.822 Base-Backbone interact. energy: -0.961 local terms energy: -230.767177 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -58.274 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: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -712.565371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.565371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.565371 (E_RNA) where: Base-Base interactions energy: -483.537 where: short stacking energy: -221.560 Base-Backbone interact. energy: -0.236 local terms energy: -228.791644 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -59.010 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: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -608.999314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.999314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.999314 (E_RNA) where: Base-Base interactions energy: -395.286 where: short stacking energy: -182.780 Base-Backbone interact. energy: -0.212 local terms energy: -213.501653 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -580.434947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.434947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.434947 (E_RNA) where: Base-Base interactions energy: -376.887 where: short stacking energy: -178.761 Base-Backbone interact. energy: -0.189 local terms energy: -203.359286 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.802 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -583.666921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.666921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.666921 (E_RNA) where: Base-Base interactions energy: -374.500 where: short stacking energy: -176.319 Base-Backbone interact. energy: 0.739 local terms energy: -209.905265 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -404.395529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.395529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.395529 (E_RNA) where: Base-Base interactions energy: -252.093 where: short stacking energy: -116.310 Base-Backbone interact. energy: -0.802 local terms energy: -151.500670 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -332.881294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.881294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.881294 (E_RNA) where: Base-Base interactions energy: -190.949 where: short stacking energy: -111.777 Base-Backbone interact. energy: 0.607 local terms energy: -142.539636 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -11.595 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: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -240.781718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.781718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.781718 (E_RNA) where: Base-Base interactions energy: -120.082 where: short stacking energy: -82.069 Base-Backbone interact. energy: -0.501 local terms energy: -120.198635 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -186.790359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.790359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.790359 (E_RNA) where: Base-Base interactions energy: -65.990 where: short stacking energy: -51.057 Base-Backbone interact. energy: -0.521 local terms energy: -120.279616 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: 9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -768.026573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.026573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.026573 (E_RNA) where: Base-Base interactions energy: -516.494 where: short stacking energy: -231.120 Base-Backbone interact. energy: -0.098 local terms energy: -251.434928 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -70.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -738.157665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.157665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.157665 (E_RNA) where: Base-Base interactions energy: -486.432 where: short stacking energy: -225.099 Base-Backbone interact. energy: 0.403 local terms energy: -252.129025 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -72.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -702.466644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.466644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.466644 (E_RNA) where: Base-Base interactions energy: -466.655 where: short stacking energy: -199.697 Base-Backbone interact. energy: -0.858 local terms energy: -234.953486 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -59.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -612.059051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.059051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.059051 (E_RNA) where: Base-Base interactions energy: -401.040 where: short stacking energy: -200.218 Base-Backbone interact. energy: -0.880 local terms energy: -210.139770 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -54.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -561.310867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.310867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.310867 (E_RNA) where: Base-Base interactions energy: -352.754 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.503 local terms energy: -208.053514 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -48.764 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: 108 Temperature: 1.150000 Total energy: -558.900279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.900279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900279 (E_RNA) where: Base-Base interactions energy: -364.940 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.901 local terms energy: -193.058942 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -36.820 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -447.876248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.876248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.876248 (E_RNA) where: Base-Base interactions energy: -264.553 where: short stacking energy: -120.378 Base-Backbone interact. energy: 0.689 local terms energy: -184.011851 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -28.878 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: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -299.725373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.725373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.725373 (E_RNA) where: Base-Base interactions energy: -152.949 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.920 local terms energy: -145.856447 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -214.462905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.462905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.462905 (E_RNA) where: Base-Base interactions energy: -88.392 where: short stacking energy: -80.316 Base-Backbone interact. energy: 0.712 local terms energy: -126.783219 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -1.455 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: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -199.585762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.585762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.585762 (E_RNA) where: Base-Base interactions energy: -79.043 where: short stacking energy: -64.777 Base-Backbone interact. energy: 0.514 local terms energy: -121.057424 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: 9.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -760.793737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.793737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.793737 (E_RNA) where: Base-Base interactions energy: -521.752 where: short stacking energy: -240.038 Base-Backbone interact. energy: 2.421 local terms energy: -241.462934 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -76.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -726.738019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.738019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.738019 (E_RNA) where: Base-Base interactions energy: -474.904 where: short stacking energy: -213.436 Base-Backbone interact. energy: -0.387 local terms energy: -251.447594 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -67.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -717.083279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.083279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.083279 (E_RNA) where: Base-Base interactions energy: -479.577 where: short stacking energy: -217.998 Base-Backbone interact. energy: -0.244 local terms energy: -237.262267 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -570.863508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.863508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.863508 (E_RNA) where: Base-Base interactions energy: -357.522 where: short stacking energy: -185.111 Base-Backbone interact. energy: 0.218 local terms energy: -213.559851 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -572.686757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.686757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686757 (E_RNA) where: Base-Base interactions energy: -368.976 where: short stacking energy: -174.755 Base-Backbone interact. energy: -0.439 local terms energy: -203.272044 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -45.136 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: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -554.205099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.205099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.205099 (E_RNA) where: Base-Base interactions energy: -372.432 where: short stacking energy: -161.036 Base-Backbone interact. energy: -1.039 local terms energy: -180.734554 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -442.131867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.131867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.131867 (E_RNA) where: Base-Base interactions energy: -264.887 where: short stacking energy: -125.212 Base-Backbone interact. energy: -1.253 local terms energy: -175.991718 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -24.059 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: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -329.287415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.287415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.287415 (E_RNA) where: Base-Base interactions energy: -178.279 where: short stacking energy: -102.847 Base-Backbone interact. energy: 2.030 local terms energy: -153.038592 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -28.158 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: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -193.281014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.281014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.281014 (E_RNA) where: Base-Base interactions energy: -64.137 where: short stacking energy: -57.096 Base-Backbone interact. energy: -0.037 local terms energy: -129.106617 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: 6.536 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: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -204.518691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.518691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.518691 (E_RNA) where: Base-Base interactions energy: -76.374 where: short stacking energy: -57.192 Base-Backbone interact. energy: -0.900 local terms energy: -127.244677 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -751.449866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.449866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.449866 (E_RNA) where: Base-Base interactions energy: -511.357 where: short stacking energy: -231.963 Base-Backbone interact. energy: 0.684 local terms energy: -240.777469 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -68.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -737.455241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.455241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.455241 (E_RNA) where: Base-Base interactions energy: -486.125 where: short stacking energy: -242.965 Base-Backbone interact. energy: -0.689 local terms energy: -250.641044 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -77.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -683.138963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.138963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.138963 (E_RNA) where: Base-Base interactions energy: -466.770 where: short stacking energy: -206.986 Base-Backbone interact. energy: -0.689 local terms energy: -215.680089 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -57.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -597.995571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.995571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.995571 (E_RNA) where: Base-Base interactions energy: -372.261 where: short stacking energy: -188.388 Base-Backbone interact. energy: -1.161 local terms energy: -224.573874 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -57.602 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -579.839283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839283 (E_RNA) where: Base-Base interactions energy: -372.995 where: short stacking energy: -169.856 Base-Backbone interact. energy: -1.176 local terms energy: -205.667868 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -570.481794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.481794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.481794 (E_RNA) where: Base-Base interactions energy: -377.062 where: short stacking energy: -185.359 Base-Backbone interact. energy: -0.930 local terms energy: -192.490189 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -424.032327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.032327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.032327 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -113.497 Base-Backbone interact. energy: -1.359 local terms energy: -189.551469 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -356.000865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.000865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.000865 (E_RNA) where: Base-Base interactions energy: -201.854 where: short stacking energy: -113.084 Base-Backbone interact. energy: -0.789 local terms energy: -153.357104 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -244.146313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.146313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.146313 (E_RNA) where: Base-Base interactions energy: -123.203 where: short stacking energy: -67.119 Base-Backbone interact. energy: 0.922 local terms energy: -121.864792 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: 0.513 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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -197.747466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.747466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.747466 (E_RNA) where: Base-Base interactions energy: -70.985 where: short stacking energy: -61.910 Base-Backbone interact. energy: -1.098 local terms energy: -125.665255 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: 7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -782.494153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.494153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.494153 (E_RNA) where: Base-Base interactions energy: -530.446 where: short stacking energy: -243.349 Base-Backbone interact. energy: 0.371 local terms energy: -252.419450 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -55.361 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -75.232 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: 111 Temperature: 0.950000 Total energy: -748.527132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.527132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.527132 (E_RNA) where: Base-Base interactions energy: -497.181 where: short stacking energy: -217.951 Base-Backbone interact. energy: -0.263 local terms energy: -251.083218 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -696.626618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.626618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.626618 (E_RNA) where: Base-Base interactions energy: -486.921 where: short stacking energy: -221.322 Base-Backbone interact. energy: -1.046 local terms energy: -208.658897 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -607.356963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.356963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.356963 (E_RNA) where: Base-Base interactions energy: -404.597 where: short stacking energy: -183.268 Base-Backbone interact. energy: -0.233 local terms energy: -202.527165 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.792 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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -561.082143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.082143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.082143 (E_RNA) where: Base-Base interactions energy: -360.551 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.511 local terms energy: -200.020404 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -39.636 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -578.909908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.909908 (E_RNA) where: Base-Base interactions energy: -370.456 where: short stacking energy: -181.825 Base-Backbone interact. energy: -0.599 local terms energy: -207.854506 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -45.008 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -364.177336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.177336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.177336 (E_RNA) where: Base-Base interactions energy: -208.646 where: short stacking energy: -116.475 Base-Backbone interact. energy: 0.592 local terms energy: -156.122725 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -314.206589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.206589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.206589 (E_RNA) where: Base-Base interactions energy: -162.061 where: short stacking energy: -101.759 Base-Backbone interact. energy: -0.606 local terms energy: -151.539315 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -239.255423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.255423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.255423 (E_RNA) where: Base-Base interactions energy: -116.065 where: short stacking energy: -83.995 Base-Backbone interact. energy: 1.856 local terms energy: -125.046989 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -197.606166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.606166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.606166 (E_RNA) where: Base-Base interactions energy: -69.007 where: short stacking energy: -50.154 Base-Backbone interact. energy: -0.760 local terms energy: -127.839528 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -754.991323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.991323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.991323 (E_RNA) where: Base-Base interactions energy: -501.694 where: short stacking energy: -252.221 Base-Backbone interact. energy: -0.850 local terms energy: -252.446684 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -78.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -760.903720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.903720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.903720 (E_RNA) where: Base-Base interactions energy: -529.519 where: short stacking energy: -248.780 Base-Backbone interact. energy: -0.150 local terms energy: -231.234742 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -709.027173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.027173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.027173 (E_RNA) where: Base-Base interactions energy: -490.539 where: short stacking energy: -208.246 Base-Backbone interact. energy: -0.665 local terms energy: -217.823179 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -30.108 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -595.027461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027461 (E_RNA) where: Base-Base interactions energy: -378.739 where: short stacking energy: -184.830 Base-Backbone interact. energy: -0.397 local terms energy: -215.891598 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -43.054 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -589.721213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.721213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.721213 (E_RNA) where: Base-Base interactions energy: -374.927 where: short stacking energy: -175.771 Base-Backbone interact. energy: -2.207 local terms energy: -212.586325 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -617.965322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.965322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.965322 (E_RNA) where: Base-Base interactions energy: -415.467 where: short stacking energy: -183.584 Base-Backbone interact. energy: -0.081 local terms energy: -202.416867 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -337.888964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.888964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.888964 (E_RNA) where: Base-Base interactions energy: -191.376 where: short stacking energy: -107.834 Base-Backbone interact. energy: -0.396 local terms energy: -146.117474 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -13.106 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: 112 Temperature: 1.250000 Total energy: -349.100919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.100919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.100919 (E_RNA) where: Base-Base interactions energy: -191.442 where: short stacking energy: -110.322 Base-Backbone interact. energy: -1.310 local terms energy: -156.349109 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -202.249361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.249361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.249361 (E_RNA) where: Base-Base interactions energy: -79.862 where: short stacking energy: -62.945 Base-Backbone interact. energy: 2.913 local terms energy: -125.300302 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -192.565109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.565109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.565109 (E_RNA) where: Base-Base interactions energy: -65.197 where: short stacking energy: -44.487 Base-Backbone interact. energy: -0.853 local terms energy: -126.514938 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -20.337 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -751.008080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.008080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.008080 (E_RNA) where: Base-Base interactions energy: -497.702 where: short stacking energy: -240.576 Base-Backbone interact. energy: -1.358 local terms energy: -251.947973 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -72.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -749.848072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.848072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.848072 (E_RNA) where: Base-Base interactions energy: -512.260 where: short stacking energy: -241.395 Base-Backbone interact. energy: -0.589 local terms energy: -236.998741 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -70.254 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -695.806718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.806718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.806718 (E_RNA) where: Base-Base interactions energy: -466.721 where: short stacking energy: -206.429 Base-Backbone interact. energy: -0.925 local terms energy: -228.160036 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -57.219 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: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -567.535457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.535457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.535457 (E_RNA) where: Base-Base interactions energy: -359.345 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.341 local terms energy: -207.849820 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -39.953 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -557.589991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.589991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.589991 (E_RNA) where: Base-Base interactions energy: -344.164 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.733 local terms energy: -212.692570 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -48.399 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -569.836115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.836115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.836115 (E_RNA) where: Base-Base interactions energy: -366.871 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.785 local terms energy: -202.179931 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -47.963 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: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -402.477307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.477307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.477307 (E_RNA) where: Base-Base interactions energy: -212.629 where: short stacking energy: -120.592 Base-Backbone interact. energy: 0.093 local terms energy: -189.941905 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -216.073099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.073099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.073099 (E_RNA) where: Base-Base interactions energy: -75.830 where: short stacking energy: -70.866 Base-Backbone interact. energy: 0.332 local terms energy: -140.574830 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -1.861 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: 113 Temperature: 1.300000 Total energy: -388.271702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.271702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.271702 (E_RNA) where: Base-Base interactions energy: -217.852 where: short stacking energy: -102.422 Base-Backbone interact. energy: 3.472 local terms energy: -173.891788 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -22.758 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: 113 Temperature: 1.350000 Total energy: -206.561830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.561830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.561830 (E_RNA) where: Base-Base interactions energy: -72.013 where: short stacking energy: -63.470 Base-Backbone interact. energy: 0.277 local terms energy: -134.825780 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -0.280 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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -760.760731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.760731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.760731 (E_RNA) where: Base-Base interactions energy: -516.064 where: short stacking energy: -239.187 Base-Backbone interact. energy: -0.569 local terms energy: -244.127675 where: bonds (distance) C4'-P energy: -42.382 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -74.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -747.584002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.584002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.584002 (E_RNA) where: Base-Base interactions energy: -497.856 where: short stacking energy: -222.521 Base-Backbone interact. energy: -0.048 local terms energy: -249.680519 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -48.015 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -694.378885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.378885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.378885 (E_RNA) where: Base-Base interactions energy: -459.662 where: short stacking energy: -187.213 Base-Backbone interact. energy: -0.441 local terms energy: -234.275939 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -60.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -584.273899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.273899 (E_RNA) where: Base-Base interactions energy: -362.423 where: short stacking energy: -181.241 Base-Backbone interact. energy: -0.808 local terms energy: -221.043223 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -549.306740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.306740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.306740 (E_RNA) where: Base-Base interactions energy: -359.015 where: short stacking energy: -162.398 Base-Backbone interact. energy: -1.295 local terms energy: -188.996135 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -41.111 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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -573.304583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.304583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.304583 (E_RNA) where: Base-Base interactions energy: -363.791 where: short stacking energy: -169.230 Base-Backbone interact. energy: -1.253 local terms energy: -208.260730 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -42.882 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: 114 Temperature: 1.200000 Total energy: -407.134745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.134745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.134745 (E_RNA) where: Base-Base interactions energy: -233.531 where: short stacking energy: -121.449 Base-Backbone interact. energy: -1.006 local terms energy: -172.598239 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -238.332114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.332114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.332114 (E_RNA) where: Base-Base interactions energy: -95.412 where: short stacking energy: -90.879 Base-Backbone interact. energy: -0.139 local terms energy: -142.780669 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -371.602304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.602304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.602304 (E_RNA) where: Base-Base interactions energy: -212.281 where: short stacking energy: -94.883 Base-Backbone interact. energy: -0.449 local terms energy: -158.873076 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -13.589 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: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -191.614308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.614308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.614308 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -44.100 Base-Backbone interact. energy: 2.499 local terms energy: -125.608566 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: 2.956 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: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -750.791324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.791324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.791324 (E_RNA) where: Base-Base interactions energy: -499.374 where: short stacking energy: -238.561 Base-Backbone interact. energy: 1.512 local terms energy: -252.929277 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -73.740 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: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -739.191340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.191340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.191340 (E_RNA) where: Base-Base interactions energy: -495.258 where: short stacking energy: -223.697 Base-Backbone interact. energy: 0.353 local terms energy: -244.286295 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -715.072721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.072721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.072721 (E_RNA) where: Base-Base interactions energy: -479.278 where: short stacking energy: -205.645 Base-Backbone interact. energy: -0.796 local terms energy: -234.998859 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -44.843 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -66.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -562.477588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.477588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.477588 (E_RNA) where: Base-Base interactions energy: -361.415 where: short stacking energy: -190.481 Base-Backbone interact. energy: 1.733 local terms energy: -202.796159 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -537.325179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.325179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.325179 (E_RNA) where: Base-Base interactions energy: -348.202 where: short stacking energy: -145.435 Base-Backbone interact. energy: -1.224 local terms energy: -187.899421 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -562.131398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.131398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.131398 (E_RNA) where: Base-Base interactions energy: -372.705 where: short stacking energy: -159.023 Base-Backbone interact. energy: -1.201 local terms energy: -188.225032 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -419.654604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.654604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.654604 (E_RNA) where: Base-Base interactions energy: -259.272 where: short stacking energy: -122.194 Base-Backbone interact. energy: -1.451 local terms energy: -158.931574 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -21.004 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -296.332573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.332573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.332573 (E_RNA) where: Base-Base interactions energy: -144.943 where: short stacking energy: -86.388 Base-Backbone interact. energy: -0.816 local terms energy: -150.574246 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -45.907 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -209.958751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.958751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.958751 (E_RNA) where: Base-Base interactions energy: -62.648 where: short stacking energy: -49.591 Base-Backbone interact. energy: -0.883 local terms energy: -146.427449 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -204.555468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.555468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.555468 (E_RNA) where: Base-Base interactions energy: -58.786 where: short stacking energy: -53.511 Base-Backbone interact. energy: 0.437 local terms energy: -146.207340 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: 6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -744.323776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.323776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.323776 (E_RNA) where: Base-Base interactions energy: -498.791 where: short stacking energy: -219.973 Base-Backbone interact. energy: 0.376 local terms energy: -245.908670 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -68.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -755.938349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.938349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.938349 (E_RNA) where: Base-Base interactions energy: -504.857 where: short stacking energy: -232.601 Base-Backbone interact. energy: -1.913 local terms energy: -249.167727 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -78.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -720.561702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.561702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.561702 (E_RNA) where: Base-Base interactions energy: -488.106 where: short stacking energy: -219.264 Base-Backbone interact. energy: -0.343 local terms energy: -232.113023 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -57.791 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: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -541.758418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.758418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.758418 (E_RNA) where: Base-Base interactions energy: -326.796 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.385 local terms energy: -214.576656 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -43.574 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: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -584.884644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.884644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884644 (E_RNA) where: Base-Base interactions energy: -380.057 where: short stacking energy: -172.780 Base-Backbone interact. energy: -0.143 local terms energy: -204.684814 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -525.301368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.301368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.301368 (E_RNA) where: Base-Base interactions energy: -333.800 where: short stacking energy: -151.511 Base-Backbone interact. energy: 0.324 local terms energy: -191.826231 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -34.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -396.479138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.479138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.479138 (E_RNA) where: Base-Base interactions energy: -237.390 where: short stacking energy: -115.861 Base-Backbone interact. energy: -0.363 local terms energy: -158.726532 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -36.957 flat angles C4'-P-C4' energy: -39.916 flat angles P-C4'-P energy: -25.666 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: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -305.556011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.556011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.556011 (E_RNA) where: Base-Base interactions energy: -167.591 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.639 local terms energy: -137.325689 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -235.594489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.594489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.594489 (E_RNA) where: Base-Base interactions energy: -85.718 where: short stacking energy: -75.548 Base-Backbone interact. energy: 1.252 local terms energy: -151.128245 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -10.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -190.893804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.893804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.893804 (E_RNA) where: Base-Base interactions energy: -63.265 where: short stacking energy: -61.449 Base-Backbone interact. energy: -0.615 local terms energy: -127.014052 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: 7.089 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: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -756.785832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.785832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.785832 (E_RNA) where: Base-Base interactions energy: -506.665 where: short stacking energy: -227.500 Base-Backbone interact. energy: -0.660 local terms energy: -249.461028 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -64.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -744.467788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.467788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.467788 (E_RNA) where: Base-Base interactions energy: -493.247 where: short stacking energy: -238.326 Base-Backbone interact. energy: 2.035 local terms energy: -253.255770 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -69.004 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: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -717.207596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.207596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.207596 (E_RNA) where: Base-Base interactions energy: -494.380 where: short stacking energy: -213.528 Base-Backbone interact. energy: -0.024 local terms energy: -222.803717 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -623.960767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.960767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.960767 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -180.477 Base-Backbone interact. energy: 0.649 local terms energy: -216.702509 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -507.830545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.830545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.830545 (E_RNA) where: Base-Base interactions energy: -331.294 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.555 local terms energy: -175.981707 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -503.466996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.466996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.466996 (E_RNA) where: Base-Base interactions energy: -303.196 where: short stacking energy: -150.848 Base-Backbone interact. energy: -0.282 local terms energy: -199.989110 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -44.151 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -37.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -424.507071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.507071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.507071 (E_RNA) where: Base-Base interactions energy: -241.491 where: short stacking energy: -136.300 Base-Backbone interact. energy: -0.181 local terms energy: -182.835595 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -316.125691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.125691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.125691 (E_RNA) where: Base-Base interactions energy: -162.113 where: short stacking energy: -85.337 Base-Backbone interact. energy: 3.560 local terms energy: -157.572647 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -15.506 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: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -211.925142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.925142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.925142 (E_RNA) where: Base-Base interactions energy: -72.435 where: short stacking energy: -65.381 Base-Backbone interact. energy: 0.344 local terms energy: -139.833945 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -16.113 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: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -198.663075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.663075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.663075 (E_RNA) where: Base-Base interactions energy: -67.896 where: short stacking energy: -57.131 Base-Backbone interact. energy: -0.064 local terms energy: -130.702829 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -43.417 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: 6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -759.635907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.635907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.635907 (E_RNA) where: Base-Base interactions energy: -510.159 where: short stacking energy: -240.730 Base-Backbone interact. energy: -0.804 local terms energy: -248.672909 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -52.420 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -69.147 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -730.584337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.584337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.584337 (E_RNA) where: Base-Base interactions energy: -479.497 where: short stacking energy: -241.101 Base-Backbone interact. energy: 0.029 local terms energy: -251.116094 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -74.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -724.406116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.406116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.406116 (E_RNA) where: Base-Base interactions energy: -495.679 where: short stacking energy: -226.854 Base-Backbone interact. energy: -0.222 local terms energy: -228.505128 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -68.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -640.243795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.243795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.243795 (E_RNA) where: Base-Base interactions energy: -422.891 where: short stacking energy: -192.488 Base-Backbone interact. energy: 1.349 local terms energy: -218.702007 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -556.661250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.661250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.661250 (E_RNA) where: Base-Base interactions energy: -351.642 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.726 local terms energy: -204.293736 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -532.534429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.534429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.534429 (E_RNA) where: Base-Base interactions energy: -339.707 where: short stacking energy: -168.525 Base-Backbone interact. energy: 1.466 local terms energy: -194.293575 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -347.007071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.007071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.007071 (E_RNA) where: Base-Base interactions energy: -188.001 where: short stacking energy: -109.678 Base-Backbone interact. energy: 0.403 local terms energy: -159.409722 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -21.673 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: 118 Temperature: 1.250000 Total energy: -379.231333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.231333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.231333 (E_RNA) where: Base-Base interactions energy: -212.610 where: short stacking energy: -100.829 Base-Backbone interact. energy: 0.099 local terms energy: -166.720238 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -240.819140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.819140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.819140 (E_RNA) where: Base-Base interactions energy: -102.071 where: short stacking energy: -78.125 Base-Backbone interact. energy: -2.194 local terms energy: -136.554494 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -195.239028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.239028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.239028 (E_RNA) where: Base-Base interactions energy: -80.297 where: short stacking energy: -67.336 Base-Backbone interact. energy: -2.409 local terms energy: -112.533334 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -3.388 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: 119 Temperature: 0.900000 Total energy: -754.224481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.224481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.224481 (E_RNA) where: Base-Base interactions energy: -506.205 where: short stacking energy: -222.065 Base-Backbone interact. energy: -0.009 local terms energy: -248.011324 where: bonds (distance) C4'-P energy: -50.831 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -68.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -729.600338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.600338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.600338 (E_RNA) where: Base-Base interactions energy: -488.436 where: short stacking energy: -215.536 Base-Backbone interact. energy: -0.153 local terms energy: -241.011811 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -73.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -726.922052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.922052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.922052 (E_RNA) where: Base-Base interactions energy: -488.370 where: short stacking energy: -222.886 Base-Backbone interact. energy: -0.177 local terms energy: -238.374310 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -650.283099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.283099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.283099 (E_RNA) where: Base-Base interactions energy: -431.606 where: short stacking energy: -199.266 Base-Backbone interact. energy: -0.741 local terms energy: -217.936768 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -549.144692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.144692 (E_RNA) where: Base-Base interactions energy: -340.306 where: short stacking energy: -165.121 Base-Backbone interact. energy: 0.402 local terms energy: -209.240419 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -38.696 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: 119 Temperature: 1.150000 Total energy: -509.803004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.803004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.803004 (E_RNA) where: Base-Base interactions energy: -331.365 where: short stacking energy: -152.061 Base-Backbone interact. energy: 0.309 local terms energy: -178.746661 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -347.119501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.119501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.119501 (E_RNA) where: Base-Base interactions energy: -189.190 where: short stacking energy: -107.304 Base-Backbone interact. energy: -1.508 local terms energy: -156.421960 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -19.506 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: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -379.425293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.425293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.425293 (E_RNA) where: Base-Base interactions energy: -223.877 where: short stacking energy: -114.249 Base-Backbone interact. energy: -2.422 local terms energy: -153.125856 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -216.271492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.271492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.271492 (E_RNA) where: Base-Base interactions energy: -77.935 where: short stacking energy: -66.951 Base-Backbone interact. energy: -0.117 local terms energy: -138.219053 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -197.702171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.702171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.702171 (E_RNA) where: Base-Base interactions energy: -73.949 where: short stacking energy: -56.180 Base-Backbone interact. energy: 0.315 local terms energy: -124.067729 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -754.841073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.841073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.841073 (E_RNA) where: Base-Base interactions energy: -497.894 where: short stacking energy: -226.033 Base-Backbone interact. energy: -0.732 local terms energy: -256.214944 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -67.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -740.683186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.683186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.683186 (E_RNA) where: Base-Base interactions energy: -502.357 where: short stacking energy: -231.417 Base-Backbone interact. energy: -1.588 local terms energy: -236.738997 where: bonds (distance) C4'-P energy: -49.771 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -68.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -713.490867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.490867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.490867 (E_RNA) where: Base-Base interactions energy: -482.195 where: short stacking energy: -212.618 Base-Backbone interact. energy: -0.702 local terms energy: -230.593924 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -65.914 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -638.143181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.143181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.143181 (E_RNA) where: Base-Base interactions energy: -419.457 where: short stacking energy: -189.540 Base-Backbone interact. energy: -0.143 local terms energy: -218.543343 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -59.634 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: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -534.820188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.820188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.820188 (E_RNA) where: Base-Base interactions energy: -346.086 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.176 local terms energy: -188.558020 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -41.004 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: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -498.763513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.763513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.763513 (E_RNA) where: Base-Base interactions energy: -305.024 where: short stacking energy: -154.512 Base-Backbone interact. energy: 2.669 local terms energy: -196.407654 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -340.083798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.083798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.083798 (E_RNA) where: Base-Base interactions energy: -170.238 where: short stacking energy: -106.002 Base-Backbone interact. energy: -0.495 local terms energy: -169.351262 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -402.688711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.688711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.688711 (E_RNA) where: Base-Base interactions energy: -248.572 where: short stacking energy: -135.071 Base-Backbone interact. energy: 0.028 local terms energy: -154.144629 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -214.529336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.529336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.529336 (E_RNA) where: Base-Base interactions energy: -72.578 where: short stacking energy: -68.358 Base-Backbone interact. energy: -0.049 local terms energy: -141.901998 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -1.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -253.382754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.382754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.382754 (E_RNA) where: Base-Base interactions energy: -113.538 where: short stacking energy: -76.551 Base-Backbone interact. energy: -0.389 local terms energy: -139.456459 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -10.936 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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -747.914680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.914680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.914680 (E_RNA) where: Base-Base interactions energy: -496.120 where: short stacking energy: -230.186 Base-Backbone interact. energy: -0.497 local terms energy: -251.297132 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -51.243 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -73.045 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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -733.789752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.789752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.789752 (E_RNA) where: Base-Base interactions energy: -497.842 where: short stacking energy: -238.328 Base-Backbone interact. energy: 0.438 local terms energy: -236.385679 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -70.089 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: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -722.433931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.433931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.433931 (E_RNA) where: Base-Base interactions energy: -503.979 where: short stacking energy: -224.013 Base-Backbone interact. energy: -0.259 local terms energy: -218.196013 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -63.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -624.759428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.759428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.759428 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -209.962 Base-Backbone interact. energy: -0.887 local terms energy: -219.322898 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -61.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -562.325651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.325651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.325651 (E_RNA) where: Base-Base interactions energy: -337.769 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.368 local terms energy: -224.188392 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -52.720 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -499.908753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.908753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.908753 (E_RNA) where: Base-Base interactions energy: -301.529 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.627 local terms energy: -197.752195 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -360.209734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.209734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.209734 (E_RNA) where: Base-Base interactions energy: -192.538 where: short stacking energy: -113.020 Base-Backbone interact. energy: -0.339 local terms energy: -167.332810 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -399.961526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.961526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.961526 (E_RNA) where: Base-Base interactions energy: -235.794 where: short stacking energy: -120.276 Base-Backbone interact. energy: -0.683 local terms energy: -163.485077 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -37.197 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -25.215 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -209.926555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.926555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.926555 (E_RNA) where: Base-Base interactions energy: -67.387 where: short stacking energy: -63.337 Base-Backbone interact. energy: 1.319 local terms energy: -143.858401 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -266.040895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.040895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.040895 (E_RNA) where: Base-Base interactions energy: -139.062 where: short stacking energy: -79.050 Base-Backbone interact. energy: -0.252 local terms energy: -126.726919 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -20.121 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: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -767.063754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.063754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.063754 (E_RNA) where: Base-Base interactions energy: -531.584 where: short stacking energy: -250.247 Base-Backbone interact. energy: -0.408 local terms energy: -235.071482 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -52.766 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -72.874 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -712.734150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.734150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.734150 (E_RNA) where: Base-Base interactions energy: -473.210 where: short stacking energy: -215.029 Base-Backbone interact. energy: -0.120 local terms energy: -239.403638 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -67.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -723.885063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.885063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.885063 (E_RNA) where: Base-Base interactions energy: -488.487 where: short stacking energy: -218.308 Base-Backbone interact. energy: -0.796 local terms energy: -234.602641 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -61.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -637.216759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.216759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.216759 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -193.631 Base-Backbone interact. energy: -2.498 local terms energy: -214.733471 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -541.931913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.931913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.931913 (E_RNA) where: Base-Base interactions energy: -344.225 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.563 local terms energy: -197.143961 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -503.454334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.454334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.454334 (E_RNA) where: Base-Base interactions energy: -320.034 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.729 local terms energy: -182.690900 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -428.073103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.073103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.073103 (E_RNA) where: Base-Base interactions energy: -256.195 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.408 local terms energy: -171.470755 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -29.576 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: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -335.082826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.082826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.082826 (E_RNA) where: Base-Base interactions energy: -175.174 where: short stacking energy: -101.342 Base-Backbone interact. energy: -1.199 local terms energy: -158.709720 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -23.229 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: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -281.688769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.688769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.688769 (E_RNA) where: Base-Base interactions energy: -145.214 where: short stacking energy: -83.264 Base-Backbone interact. energy: -0.855 local terms energy: -135.619733 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -193.750391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.750391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.750391 (E_RNA) where: Base-Base interactions energy: -65.655 where: short stacking energy: -59.100 Base-Backbone interact. energy: -1.087 local terms energy: -127.008096 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -767.497701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.497701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.497701 (E_RNA) where: Base-Base interactions energy: -524.765 where: short stacking energy: -240.143 Base-Backbone interact. energy: -0.268 local terms energy: -242.464932 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -69.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -724.592832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.592832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.592832 (E_RNA) where: Base-Base interactions energy: -481.752 where: short stacking energy: -221.759 Base-Backbone interact. energy: -0.259 local terms energy: -242.581200 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -59.321 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -697.552374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.552374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.552374 (E_RNA) where: Base-Base interactions energy: -456.423 where: short stacking energy: -209.312 Base-Backbone interact. energy: -0.668 local terms energy: -240.462258 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -66.977 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: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -641.819846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.819846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.819846 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -190.295 Base-Backbone interact. energy: -0.358 local terms energy: -224.652594 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -55.375 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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -569.126409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.126409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.126409 (E_RNA) where: Base-Base interactions energy: -350.614 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.577 local terms energy: -217.934790 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -514.069251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.069251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.069251 (E_RNA) where: Base-Base interactions energy: -325.359 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.364 local terms energy: -188.345777 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -40.470 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -408.625166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.625166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.625166 (E_RNA) where: Base-Base interactions energy: -237.722 where: short stacking energy: -115.432 Base-Backbone interact. energy: -1.354 local terms energy: -169.548863 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -20.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -321.579288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.579288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.579288 (E_RNA) where: Base-Base interactions energy: -162.064 where: short stacking energy: -93.236 Base-Backbone interact. energy: -0.438 local terms energy: -159.077105 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -19.708 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: 123 Temperature: 1.300000 Total energy: -305.874166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.874166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.874166 (E_RNA) where: Base-Base interactions energy: -165.097 where: short stacking energy: -103.168 Base-Backbone interact. energy: 0.902 local terms energy: -141.679149 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -200.670575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.670575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.670575 (E_RNA) where: Base-Base interactions energy: -69.895 where: short stacking energy: -69.433 Base-Backbone interact. energy: -0.358 local terms energy: -130.417310 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -765.832041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.832041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.832041 (E_RNA) where: Base-Base interactions energy: -514.529 where: short stacking energy: -248.473 Base-Backbone interact. energy: -0.448 local terms energy: -250.855038 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -71.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -738.466090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.466090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.466090 (E_RNA) where: Base-Base interactions energy: -506.668 where: short stacking energy: -230.860 Base-Backbone interact. energy: 0.102 local terms energy: -231.901040 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -66.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -711.351630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.351630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.351630 (E_RNA) where: Base-Base interactions energy: -476.587 where: short stacking energy: -231.665 Base-Backbone interact. energy: -0.658 local terms energy: -234.106592 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -67.991 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -621.758527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.758527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.758527 (E_RNA) where: Base-Base interactions energy: -404.482 where: short stacking energy: -182.471 Base-Backbone interact. energy: -0.399 local terms energy: -216.877253 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -533.228700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.228700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.228700 (E_RNA) where: Base-Base interactions energy: -329.656 where: short stacking energy: -157.968 Base-Backbone interact. energy: -1.502 local terms energy: -202.070167 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -543.620649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.620649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620649 (E_RNA) where: Base-Base interactions energy: -347.130 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.373 local terms energy: -196.117401 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -43.579 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: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -443.902609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.902609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.902609 (E_RNA) where: Base-Base interactions energy: -271.918 where: short stacking energy: -139.747 Base-Backbone interact. energy: 0.298 local terms energy: -172.282327 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -341.862967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.862967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.862967 (E_RNA) where: Base-Base interactions energy: -196.274 where: short stacking energy: -115.800 Base-Backbone interact. energy: -1.592 local terms energy: -143.997089 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -23.180 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -307.919086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.919086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.919086 (E_RNA) where: Base-Base interactions energy: -147.517 where: short stacking energy: -95.372 Base-Backbone interact. energy: -0.217 local terms energy: -160.185298 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -196.322087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.322087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.322087 (E_RNA) where: Base-Base interactions energy: -72.976 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.732 local terms energy: -122.613792 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -749.422155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.422155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.422155 (E_RNA) where: Base-Base interactions energy: -501.460 where: short stacking energy: -232.419 Base-Backbone interact. energy: 1.081 local terms energy: -249.042518 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -68.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -717.790762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.790762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.790762 (E_RNA) where: Base-Base interactions energy: -464.552 where: short stacking energy: -220.337 Base-Backbone interact. energy: -0.335 local terms energy: -252.904266 where: bonds (distance) C4'-P energy: -54.090 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -40.600 tors. eta vs tors. theta energy: -58.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -751.372270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.372270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.372270 (E_RNA) where: Base-Base interactions energy: -501.851 where: short stacking energy: -220.491 Base-Backbone interact. energy: -0.068 local terms energy: -249.453283 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -74.941 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: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -660.734303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.734303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.734303 (E_RNA) where: Base-Base interactions energy: -438.963 where: short stacking energy: -207.656 Base-Backbone interact. energy: -0.032 local terms energy: -221.739127 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -64.409 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -509.162418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.162418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.162418 (E_RNA) where: Base-Base interactions energy: -309.374 where: short stacking energy: -146.321 Base-Backbone interact. energy: -1.020 local terms energy: -198.768120 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -432.710632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.710632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.710632 (E_RNA) where: Base-Base interactions energy: -251.439 where: short stacking energy: -144.294 Base-Backbone interact. energy: -1.145 local terms energy: -180.126009 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -28.950 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: 125 Temperature: 1.200000 Total energy: -539.391864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.391864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.391864 (E_RNA) where: Base-Base interactions energy: -345.210 where: short stacking energy: -175.440 Base-Backbone interact. energy: -0.580 local terms energy: -193.601869 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -319.193707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.193707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.193707 (E_RNA) where: Base-Base interactions energy: -176.796 where: short stacking energy: -111.832 Base-Backbone interact. energy: -0.580 local terms energy: -141.817688 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -317.399317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.399317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.399317 (E_RNA) where: Base-Base interactions energy: -172.464 where: short stacking energy: -110.566 Base-Backbone interact. energy: 2.843 local terms energy: -147.777880 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -15.537 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: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -212.695431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.695431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.695431 (E_RNA) where: Base-Base interactions energy: -70.167 where: short stacking energy: -62.121 Base-Backbone interact. energy: -0.632 local terms energy: -141.895670 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: 2.677 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -746.846799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.846799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.846799 (E_RNA) where: Base-Base interactions energy: -507.835 where: short stacking energy: -230.851 Base-Backbone interact. energy: -0.538 local terms energy: -238.473627 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -711.391797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.391797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.391797 (E_RNA) where: Base-Base interactions energy: -483.020 where: short stacking energy: -230.834 Base-Backbone interact. energy: -0.740 local terms energy: -227.631886 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -64.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -747.862393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.862393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.862393 (E_RNA) where: Base-Base interactions energy: -500.950 where: short stacking energy: -226.302 Base-Backbone interact. energy: -0.131 local terms energy: -246.781189 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -656.486237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.486237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.486237 (E_RNA) where: Base-Base interactions energy: -452.370 where: short stacking energy: -204.161 Base-Backbone interact. energy: -0.577 local terms energy: -203.539502 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -534.786816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.786816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.786816 (E_RNA) where: Base-Base interactions energy: -346.963 where: short stacking energy: -155.026 Base-Backbone interact. energy: 1.389 local terms energy: -189.212784 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -30.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -472.926815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.926815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.926815 (E_RNA) where: Base-Base interactions energy: -270.541 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.260 local terms energy: -202.125269 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -46.076 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: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -505.540736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.540736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.540736 (E_RNA) where: Base-Base interactions energy: -323.553 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.363 local terms energy: -181.624609 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -333.566382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.566382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.566382 (E_RNA) where: Base-Base interactions energy: -168.009 where: short stacking energy: -113.961 Base-Backbone interact. energy: 1.524 local terms energy: -167.081454 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -18.945 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: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -293.248133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.248133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.248133 (E_RNA) where: Base-Base interactions energy: -147.793 where: short stacking energy: -82.516 Base-Backbone interact. energy: -0.146 local terms energy: -145.309324 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -4.294 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: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -239.879664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.879664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.879664 (E_RNA) where: Base-Base interactions energy: -103.562 where: short stacking energy: -67.059 Base-Backbone interact. energy: -0.801 local terms energy: -135.516668 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -9.803 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: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -751.805602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.805602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.805602 (E_RNA) where: Base-Base interactions energy: -508.828 where: short stacking energy: -230.193 Base-Backbone interact. energy: 0.379 local terms energy: -243.356735 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -39.819 tors. eta vs tors. theta energy: -60.771 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -753.118847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.118847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.118847 (E_RNA) where: Base-Base interactions energy: -522.220 where: short stacking energy: -246.690 Base-Backbone interact. energy: -0.772 local terms energy: -230.126701 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -51.482 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -69.503 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: 127 Temperature: 1.000000 Total energy: -706.357756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.357756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.357756 (E_RNA) where: Base-Base interactions energy: -478.255 where: short stacking energy: -219.307 Base-Backbone interact. energy: -0.851 local terms energy: -227.251885 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -45.141 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -67.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -667.931806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.931806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.931806 (E_RNA) where: Base-Base interactions energy: -441.498 where: short stacking energy: -215.539 Base-Backbone interact. energy: -0.575 local terms energy: -225.859630 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -49.791 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -533.634007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.634007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.634007 (E_RNA) where: Base-Base interactions energy: -342.810 where: short stacking energy: -157.486 Base-Backbone interact. energy: 1.156 local terms energy: -191.979718 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -545.146358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.146358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.146358 (E_RNA) where: Base-Base interactions energy: -362.195 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.145 local terms energy: -182.806604 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -41.714 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: 127 Temperature: 1.200000 Total energy: -443.474285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.474285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.474285 (E_RNA) where: Base-Base interactions energy: -261.262 where: short stacking energy: -132.261 Base-Backbone interact. energy: -0.613 local terms energy: -181.599684 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -324.433330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.433330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.433330 (E_RNA) where: Base-Base interactions energy: -184.913 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.556 local terms energy: -138.964002 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -305.165342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.165342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.165342 (E_RNA) where: Base-Base interactions energy: -157.939 where: short stacking energy: -96.330 Base-Backbone interact. energy: -1.690 local terms energy: -145.536488 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -13.248 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -247.338752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.338752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.338752 (E_RNA) where: Base-Base interactions energy: -116.986 where: short stacking energy: -67.217 Base-Backbone interact. energy: 2.272 local terms energy: -132.625128 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -758.903515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.903515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.903515 (E_RNA) where: Base-Base interactions energy: -516.226 where: short stacking energy: -244.126 Base-Backbone interact. energy: -0.063 local terms energy: -242.614815 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -70.096 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: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -733.195162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.195162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.195162 (E_RNA) where: Base-Base interactions energy: -495.969 where: short stacking energy: -227.407 Base-Backbone interact. energy: -1.940 local terms energy: -235.286200 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -715.737684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.737684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.737684 (E_RNA) where: Base-Base interactions energy: -478.309 where: short stacking energy: -233.516 Base-Backbone interact. energy: -0.312 local terms energy: -237.116715 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -71.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -658.083257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.083257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.083257 (E_RNA) where: Base-Base interactions energy: -435.954 where: short stacking energy: -203.492 Base-Backbone interact. energy: 0.191 local terms energy: -222.319657 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -64.417 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -545.101119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.101119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.101119 (E_RNA) where: Base-Base interactions energy: -339.754 where: short stacking energy: -166.799 Base-Backbone interact. energy: 0.117 local terms energy: -205.463880 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -538.576328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.576328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.576328 (E_RNA) where: Base-Base interactions energy: -363.043 where: short stacking energy: -163.117 Base-Backbone interact. energy: 2.714 local terms energy: -178.246783 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -22.708 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: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -417.317239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.317239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.317239 (E_RNA) where: Base-Base interactions energy: -249.327 where: short stacking energy: -127.857 Base-Backbone interact. energy: 0.134 local terms energy: -168.123582 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -17.506 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -310.176556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.176556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.176556 (E_RNA) where: Base-Base interactions energy: -168.788 where: short stacking energy: -104.289 Base-Backbone interact. energy: -0.454 local terms energy: -140.934772 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -304.981485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.981485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.981485 (E_RNA) where: Base-Base interactions energy: -160.259 where: short stacking energy: -96.626 Base-Backbone interact. energy: 2.599 local terms energy: -147.321543 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -15.256 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: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -199.972994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.972994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.972994 (E_RNA) where: Base-Base interactions energy: -80.857 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.749 local terms energy: -118.367626 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -765.634890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.634890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.634890 (E_RNA) where: Base-Base interactions energy: -518.038 where: short stacking energy: -226.649 Base-Backbone interact. energy: -0.817 local terms energy: -246.779180 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -66.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -751.874599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.874599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.874599 (E_RNA) where: Base-Base interactions energy: -517.386 where: short stacking energy: -231.519 Base-Backbone interact. energy: -0.612 local terms energy: -233.876627 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -52.797 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -68.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -687.851780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.851780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.851780 (E_RNA) where: Base-Base interactions energy: -444.715 where: short stacking energy: -217.351 Base-Backbone interact. energy: 1.345 local terms energy: -244.482398 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -65.516 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: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -644.031287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.031287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.031287 (E_RNA) where: Base-Base interactions energy: -412.877 where: short stacking energy: -202.672 Base-Backbone interact. energy: 0.454 local terms energy: -231.607981 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -60.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -578.312318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.312318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.312318 (E_RNA) where: Base-Base interactions energy: -373.252 where: short stacking energy: -190.012 Base-Backbone interact. energy: -2.183 local terms energy: -202.877199 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -464.959859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.959859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.959859 (E_RNA) where: Base-Base interactions energy: -281.696 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.310 local terms energy: -182.954355 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -404.152817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.152817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.152817 (E_RNA) where: Base-Base interactions energy: -230.201 where: short stacking energy: -127.156 Base-Backbone interact. energy: 0.906 local terms energy: -174.857645 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -292.421686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.421686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.421686 (E_RNA) where: Base-Base interactions energy: -146.778 where: short stacking energy: -85.199 Base-Backbone interact. energy: -0.745 local terms energy: -144.898647 where: bonds (distance) C4'-P energy: -36.501 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -324.966967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.966967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.966967 (E_RNA) where: Base-Base interactions energy: -173.587 where: short stacking energy: -101.898 Base-Backbone interact. energy: 0.044 local terms energy: -151.423603 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -191.400748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.400748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.400748 (E_RNA) where: Base-Base interactions energy: -76.743 where: short stacking energy: -71.536 Base-Backbone interact. energy: -0.599 local terms energy: -114.058573 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -15.700 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: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -767.688194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.688194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.688194 (E_RNA) where: Base-Base interactions energy: -526.579 where: short stacking energy: -243.413 Base-Backbone interact. energy: 0.326 local terms energy: -241.435553 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -67.212 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -756.081828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.081828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.081828 (E_RNA) where: Base-Base interactions energy: -515.600 where: short stacking energy: -232.595 Base-Backbone interact. energy: -0.179 local terms energy: -240.302248 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -670.673635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.673635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.673635 (E_RNA) where: Base-Base interactions energy: -457.267 where: short stacking energy: -212.346 Base-Backbone interact. energy: -0.398 local terms energy: -213.008968 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -680.179812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.179812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.179812 (E_RNA) where: Base-Base interactions energy: -454.133 where: short stacking energy: -219.634 Base-Backbone interact. energy: 0.744 local terms energy: -226.790160 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -66.680 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: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -513.850926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.850926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.850926 (E_RNA) where: Base-Base interactions energy: -326.218 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.345 local terms energy: -187.288287 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -30.372 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: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -473.643578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.643578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.643578 (E_RNA) where: Base-Base interactions energy: -302.215 where: short stacking energy: -147.769 Base-Backbone interact. energy: -0.455 local terms energy: -170.973213 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -415.169669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.169669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.169669 (E_RNA) where: Base-Base interactions energy: -240.999 where: short stacking energy: -124.563 Base-Backbone interact. energy: 0.484 local terms energy: -174.654508 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -23.663 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -322.112058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.112058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.112058 (E_RNA) where: Base-Base interactions energy: -172.953 where: short stacking energy: -88.984 Base-Backbone interact. energy: -0.315 local terms energy: -148.844113 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -299.286814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.286814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.286814 (E_RNA) where: Base-Base interactions energy: -151.711 where: short stacking energy: -74.596 Base-Backbone interact. energy: -1.320 local terms energy: -146.255462 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -209.645776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.645776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.645776 (E_RNA) where: Base-Base interactions energy: -77.021 where: short stacking energy: -73.912 Base-Backbone interact. energy: -0.690 local terms energy: -131.935021 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -763.614036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.614036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.614036 (E_RNA) where: Base-Base interactions energy: -517.052 where: short stacking energy: -220.792 Base-Backbone interact. energy: -0.858 local terms energy: -245.704615 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -67.147 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: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -728.056044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.056044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.056044 (E_RNA) where: Base-Base interactions energy: -496.176 where: short stacking energy: -215.057 Base-Backbone interact. energy: -0.863 local terms energy: -231.016405 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -64.219 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: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -658.364379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.364379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.364379 (E_RNA) where: Base-Base interactions energy: -437.858 where: short stacking energy: -207.801 Base-Backbone interact. energy: 0.922 local terms energy: -221.428611 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -54.369 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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -677.523102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.523102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.523102 (E_RNA) where: Base-Base interactions energy: -440.488 where: short stacking energy: -222.511 Base-Backbone interact. energy: 0.017 local terms energy: -237.051957 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -64.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -524.708892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.708892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.708892 (E_RNA) where: Base-Base interactions energy: -324.828 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.673 local terms energy: -199.207517 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -38.580 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -464.374269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.374269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.374269 (E_RNA) where: Base-Base interactions energy: -287.630 where: short stacking energy: -132.594 Base-Backbone interact. energy: 2.926 local terms energy: -179.670504 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -20.669 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: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -389.138041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.138041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.138041 (E_RNA) where: Base-Base interactions energy: -214.723 where: short stacking energy: -109.337 Base-Backbone interact. energy: -0.994 local terms energy: -173.421448 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -324.300975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.300975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.300975 (E_RNA) where: Base-Base interactions energy: -161.374 where: short stacking energy: -95.664 Base-Backbone interact. energy: 1.758 local terms energy: -164.685311 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -275.249125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.249125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.249125 (E_RNA) where: Base-Base interactions energy: -125.689 where: short stacking energy: -76.819 Base-Backbone interact. energy: 2.268 local terms energy: -151.827875 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -196.939525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.939525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.939525 (E_RNA) where: Base-Base interactions energy: -78.560 where: short stacking energy: -63.454 Base-Backbone interact. energy: -0.615 local terms energy: -117.764996 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: 3.574 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: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -775.089694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.089694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.089694 (E_RNA) where: Base-Base interactions energy: -519.482 where: short stacking energy: -218.988 Base-Backbone interact. energy: -1.283 local terms energy: -254.324213 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -69.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -763.561250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.561250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.561250 (E_RNA) where: Base-Base interactions energy: -525.453 where: short stacking energy: -232.411 Base-Backbone interact. energy: 0.331 local terms energy: -238.439536 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -74.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -702.093696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.093696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.093696 (E_RNA) where: Base-Base interactions energy: -459.342 where: short stacking energy: -217.294 Base-Backbone interact. energy: -0.939 local terms energy: -241.812063 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -640.419192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.419192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.419192 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -186.877 Base-Backbone interact. energy: 3.329 local terms energy: -220.861549 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -51.884 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -508.798657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.798657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.798657 (E_RNA) where: Base-Base interactions energy: -318.742 where: short stacking energy: -153.790 Base-Backbone interact. energy: 3.448 local terms energy: -193.504068 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -484.677296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.677296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.677296 (E_RNA) where: Base-Base interactions energy: -309.654 where: short stacking energy: -141.479 Base-Backbone interact. energy: -1.187 local terms energy: -173.836467 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -410.091530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.091530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.091530 (E_RNA) where: Base-Base interactions energy: -253.774 where: short stacking energy: -117.611 Base-Backbone interact. energy: 4.404 local terms energy: -160.721370 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -22.163 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -329.157427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.157427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.157427 (E_RNA) where: Base-Base interactions energy: -171.319 where: short stacking energy: -101.015 Base-Backbone interact. energy: 0.144 local terms energy: -157.982412 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -211.987561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.987561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.987561 (E_RNA) where: Base-Base interactions energy: -79.484 where: short stacking energy: -57.528 Base-Backbone interact. energy: -2.388 local terms energy: -130.115871 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: 3.948 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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -254.245470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.245470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.245470 (E_RNA) where: Base-Base interactions energy: -119.856 where: short stacking energy: -74.584 Base-Backbone interact. energy: 0.292 local terms energy: -134.681728 where: bonds (distance) C4'-P energy: -40.249 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -759.182696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.182696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.182696 (E_RNA) where: Base-Base interactions energy: -509.744 where: short stacking energy: -219.726 Base-Backbone interact. energy: -1.235 local terms energy: -248.203036 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -72.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -746.343250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.343250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.343250 (E_RNA) where: Base-Base interactions energy: -489.868 where: short stacking energy: -235.856 Base-Backbone interact. energy: -0.514 local terms energy: -255.961670 where: bonds (distance) C4'-P energy: -47.812 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -70.389 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -691.792069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.792069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.792069 (E_RNA) where: Base-Base interactions energy: -454.399 where: short stacking energy: -213.362 Base-Backbone interact. energy: -0.156 local terms energy: -237.236946 where: bonds (distance) C4'-P energy: -41.385 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -65.437 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -625.241615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.241615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.241615 (E_RNA) where: Base-Base interactions energy: -407.466 where: short stacking energy: -181.908 Base-Backbone interact. energy: -0.163 local terms energy: -217.612466 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -535.222384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.222384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.222384 (E_RNA) where: Base-Base interactions energy: -341.925 where: short stacking energy: -165.112 Base-Backbone interact. energy: -1.438 local terms energy: -191.859701 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -41.555 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: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -511.929813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.929813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.929813 (E_RNA) where: Base-Base interactions energy: -326.178 where: short stacking energy: -162.803 Base-Backbone interact. energy: -2.423 local terms energy: -183.328577 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -407.872208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.872208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.872208 (E_RNA) where: Base-Base interactions energy: -244.840 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.658 local terms energy: -162.374413 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -20.522 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: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -337.750756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.750756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.750756 (E_RNA) where: Base-Base interactions energy: -188.985 where: short stacking energy: -109.113 Base-Backbone interact. energy: -0.585 local terms energy: -148.180734 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -226.281904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.281904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.281904 (E_RNA) where: Base-Base interactions energy: -83.478 where: short stacking energy: -75.473 Base-Backbone interact. energy: -1.749 local terms energy: -141.054210 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -25.121 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -199.977255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.977255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.977255 (E_RNA) where: Base-Base interactions energy: -79.553 where: short stacking energy: -73.965 Base-Backbone interact. energy: -0.250 local terms energy: -120.173637 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -772.516452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.516452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.516452 (E_RNA) where: Base-Base interactions energy: -532.868 where: short stacking energy: -241.217 Base-Backbone interact. energy: -0.331 local terms energy: -239.316916 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -53.517 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -70.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -749.808266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.808266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.808266 (E_RNA) where: Base-Base interactions energy: -500.175 where: short stacking energy: -231.805 Base-Backbone interact. energy: -0.008 local terms energy: -249.625384 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -71.884 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: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -726.009068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.009068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.009068 (E_RNA) where: Base-Base interactions energy: -487.751 where: short stacking energy: -220.136 Base-Backbone interact. energy: -1.369 local terms energy: -236.888457 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -36.395 tors. eta vs tors. theta energy: -66.773 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -627.437366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.437366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.437366 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -203.199 Base-Backbone interact. energy: 0.069 local terms energy: -216.003580 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -571.013737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013737 (E_RNA) where: Base-Base interactions energy: -358.040 where: short stacking energy: -181.664 Base-Backbone interact. energy: -0.642 local terms energy: -212.332246 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -45.115 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -498.053125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.053125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.053125 (E_RNA) where: Base-Base interactions energy: -312.462 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.757 local terms energy: -184.834325 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -31.039 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: 134 Temperature: 1.200000 Total energy: -390.431774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.431774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.431774 (E_RNA) where: Base-Base interactions energy: -220.814 where: short stacking energy: -106.561 Base-Backbone interact. energy: -0.235 local terms energy: -169.382504 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -18.092 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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -322.461428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.461428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.461428 (E_RNA) where: Base-Base interactions energy: -156.904 where: short stacking energy: -98.499 Base-Backbone interact. energy: 0.250 local terms energy: -165.807280 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -247.181189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.181189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.181189 (E_RNA) where: Base-Base interactions energy: -109.145 where: short stacking energy: -79.933 Base-Backbone interact. energy: 1.320 local terms energy: -139.356140 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -184.890520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.890520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.890520 (E_RNA) where: Base-Base interactions energy: -62.269 where: short stacking energy: -53.519 Base-Backbone interact. energy: 0.324 local terms energy: -122.946190 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: 11.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -756.451689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.451689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.451689 (E_RNA) where: Base-Base interactions energy: -525.814 where: short stacking energy: -237.134 Base-Backbone interact. energy: -0.410 local terms energy: -230.227984 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -75.259 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: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -747.170125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.170125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.170125 (E_RNA) where: Base-Base interactions energy: -507.398 where: short stacking energy: -227.562 Base-Backbone interact. energy: -0.438 local terms energy: -239.334333 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -67.093 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: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -719.778478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.778478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.778478 (E_RNA) where: Base-Base interactions energy: -490.049 where: short stacking energy: -216.465 Base-Backbone interact. energy: -0.759 local terms energy: -228.970505 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -62.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -635.631174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.631174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.631174 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -198.464 Base-Backbone interact. energy: -0.357 local terms energy: -212.662144 where: bonds (distance) C4'-P energy: -40.474 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -59.100 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: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -499.451512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.451512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.451512 (E_RNA) where: Base-Base interactions energy: -293.047 where: short stacking energy: -144.287 Base-Backbone interact. energy: -0.948 local terms energy: -205.456751 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -26.872 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: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -515.155896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.155896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.155896 (E_RNA) where: Base-Base interactions energy: -323.755 where: short stacking energy: -164.964 Base-Backbone interact. energy: 0.115 local terms energy: -191.516029 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -40.958 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -398.576971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.576971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.576971 (E_RNA) where: Base-Base interactions energy: -231.320 where: short stacking energy: -128.466 Base-Backbone interact. energy: 1.037 local terms energy: -168.294423 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -340.243991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.243991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.243991 (E_RNA) where: Base-Base interactions energy: -182.946 where: short stacking energy: -112.620 Base-Backbone interact. energy: -1.840 local terms energy: -155.458151 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -219.767183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.767183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.767183 (E_RNA) where: Base-Base interactions energy: -82.370 where: short stacking energy: -62.136 Base-Backbone interact. energy: -0.588 local terms energy: -136.808981 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -194.647926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.647926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.647926 (E_RNA) where: Base-Base interactions energy: -64.606 where: short stacking energy: -54.443 Base-Backbone interact. energy: -0.616 local terms energy: -129.425999 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: 5.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -781.737934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.737934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.737934 (E_RNA) where: Base-Base interactions energy: -528.421 where: short stacking energy: -236.958 Base-Backbone interact. energy: -1.249 local terms energy: -252.068364 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -739.680714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.680714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.680714 (E_RNA) where: Base-Base interactions energy: -490.688 where: short stacking energy: -217.978 Base-Backbone interact. energy: -0.124 local terms energy: -248.868733 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -63.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -721.412163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.412163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.412163 (E_RNA) where: Base-Base interactions energy: -478.602 where: short stacking energy: -220.927 Base-Backbone interact. energy: 0.577 local terms energy: -243.387270 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -67.683 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -647.830418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.830418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.830418 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -207.204 Base-Backbone interact. energy: -0.110 local terms energy: -222.956510 where: bonds (distance) C4'-P energy: -35.748 bonds (distance) P-C4' energy: -47.988 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -58.636 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -523.050659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.050659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.050659 (E_RNA) where: Base-Base interactions energy: -316.430 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.690 local terms energy: -205.931343 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -465.358562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.358562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.358562 (E_RNA) where: Base-Base interactions energy: -270.216 where: short stacking energy: -138.807 Base-Backbone interact. energy: -1.652 local terms energy: -193.490913 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -31.591 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -357.388375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.388375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.388375 (E_RNA) where: Base-Base interactions energy: -201.893 where: short stacking energy: -113.397 Base-Backbone interact. energy: 1.053 local terms energy: -156.548084 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -340.059125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.059125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.059125 (E_RNA) where: Base-Base interactions energy: -177.978 where: short stacking energy: -91.806 Base-Backbone interact. energy: -0.369 local terms energy: -161.712496 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -30.550 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: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -206.984319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.984319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.984319 (E_RNA) where: Base-Base interactions energy: -87.561 where: short stacking energy: -78.823 Base-Backbone interact. energy: 1.865 local terms energy: -121.287854 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: 1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -217.442796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.442796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.442796 (E_RNA) where: Base-Base interactions energy: -78.643 where: short stacking energy: -55.619 Base-Backbone interact. energy: -0.330 local terms energy: -138.469497 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -39.226 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -795.622857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.622857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.622857 (E_RNA) where: Base-Base interactions energy: -539.875 where: short stacking energy: -257.038 Base-Backbone interact. energy: -2.658 local terms energy: -253.089654 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -74.642 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: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -734.860245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.860245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.860245 (E_RNA) where: Base-Base interactions energy: -490.344 where: short stacking energy: -235.214 Base-Backbone interact. energy: -1.245 local terms energy: -243.272068 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -73.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -710.127446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.127446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.127446 (E_RNA) where: Base-Base interactions energy: -475.068 where: short stacking energy: -218.576 Base-Backbone interact. energy: -1.357 local terms energy: -233.703281 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -69.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -644.751141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.751141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.751141 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -197.146 Base-Backbone interact. energy: 1.229 local terms energy: -205.687917 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -539.821423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.821423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.821423 (E_RNA) where: Base-Base interactions energy: -336.791 where: short stacking energy: -165.861 Base-Backbone interact. energy: -1.219 local terms energy: -201.811733 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -452.619205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.619205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.619205 (E_RNA) where: Base-Base interactions energy: -274.292 where: short stacking energy: -135.870 Base-Backbone interact. energy: -0.254 local terms energy: -178.073242 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -30.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -354.200554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.200554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.200554 (E_RNA) where: Base-Base interactions energy: -207.214 where: short stacking energy: -122.162 Base-Backbone interact. energy: -0.314 local terms energy: -146.673011 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -18.885 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: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -376.529325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.529325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.529325 (E_RNA) where: Base-Base interactions energy: -208.162 where: short stacking energy: -105.348 Base-Backbone interact. energy: -0.093 local terms energy: -168.273661 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -216.725825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.725825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.725825 (E_RNA) where: Base-Base interactions energy: -85.452 where: short stacking energy: -70.214 Base-Backbone interact. energy: 1.510 local terms energy: -132.783862 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -193.773431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.773431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.773431 (E_RNA) where: Base-Base interactions energy: -70.076 where: short stacking energy: -58.221 Base-Backbone interact. energy: 4.857 local terms energy: -128.554515 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -40.368 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: 9.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -787.171268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.171268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.171268 (E_RNA) where: Base-Base interactions energy: -540.160 where: short stacking energy: -238.181 Base-Backbone interact. energy: -1.260 local terms energy: -245.751015 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -74.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -734.545940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.545940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.545940 (E_RNA) where: Base-Base interactions energy: -503.963 where: short stacking energy: -234.409 Base-Backbone interact. energy: -1.171 local terms energy: -229.412450 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -731.332907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.332907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.332907 (E_RNA) where: Base-Base interactions energy: -498.942 where: short stacking energy: -222.498 Base-Backbone interact. energy: -1.051 local terms energy: -231.339941 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -65.126 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: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -636.758125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.758125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.758125 (E_RNA) where: Base-Base interactions energy: -420.193 where: short stacking energy: -195.256 Base-Backbone interact. energy: -0.256 local terms energy: -216.309491 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -54.987 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -535.822494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.822494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.822494 (E_RNA) where: Base-Base interactions energy: -346.670 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.293 local terms energy: -188.859394 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -474.803938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.803938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.803938 (E_RNA) where: Base-Base interactions energy: -282.021 where: short stacking energy: -154.086 Base-Backbone interact. energy: 2.483 local terms energy: -195.265732 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -446.877688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.877688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.877688 (E_RNA) where: Base-Base interactions energy: -268.345 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.699 local terms energy: -177.833073 where: bonds (distance) C4'-P energy: -48.573 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -368.571829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.571829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.571829 (E_RNA) where: Base-Base interactions energy: -196.285 where: short stacking energy: -111.554 Base-Backbone interact. energy: 2.831 local terms energy: -175.118041 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -21.867 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -221.090284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.090284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.090284 (E_RNA) where: Base-Base interactions energy: -80.958 where: short stacking energy: -73.934 Base-Backbone interact. energy: 0.680 local terms energy: -140.811796 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -6.427 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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -203.131279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.131279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.131279 (E_RNA) where: Base-Base interactions energy: -65.423 where: short stacking energy: -61.507 Base-Backbone interact. energy: -0.632 local terms energy: -137.077099 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: 3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -782.415020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.415020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.415020 (E_RNA) where: Base-Base interactions energy: -538.492 where: short stacking energy: -240.099 Base-Backbone interact. energy: -1.152 local terms energy: -242.770874 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -732.669981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.669981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.669981 (E_RNA) where: Base-Base interactions energy: -493.036 where: short stacking energy: -234.941 Base-Backbone interact. energy: -0.739 local terms energy: -238.894983 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -721.298623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.298623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.298623 (E_RNA) where: Base-Base interactions energy: -484.306 where: short stacking energy: -222.296 Base-Backbone interact. energy: -0.658 local terms energy: -236.335203 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -71.695 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -625.929307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.929307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.929307 (E_RNA) where: Base-Base interactions energy: -403.523 where: short stacking energy: -185.166 Base-Backbone interact. energy: 0.048 local terms energy: -222.454192 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -558.835336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835336 (E_RNA) where: Base-Base interactions energy: -341.843 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.714 local terms energy: -216.278689 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -45.815 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -468.258330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.258330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.258330 (E_RNA) where: Base-Base interactions energy: -268.944 where: short stacking energy: -135.320 Base-Backbone interact. energy: -1.122 local terms energy: -198.192345 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -35.362 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -434.851627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.851627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.851627 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -135.027 Base-Backbone interact. energy: -0.217 local terms energy: -171.354817 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -38.491 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: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -352.542109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.542109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.542109 (E_RNA) where: Base-Base interactions energy: -201.686 where: short stacking energy: -106.652 Base-Backbone interact. energy: -0.567 local terms energy: -150.289134 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -6.621 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: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -206.004979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.004979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.004979 (E_RNA) where: Base-Base interactions energy: -72.235 where: short stacking energy: -60.297 Base-Backbone interact. energy: -1.776 local terms energy: -131.994495 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: 8.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -192.096386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.096386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.096386 (E_RNA) where: Base-Base interactions energy: -50.803 where: short stacking energy: -50.208 Base-Backbone interact. energy: 0.297 local terms energy: -141.590001 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: 6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -760.766911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.766911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.766911 (E_RNA) where: Base-Base interactions energy: -512.946 where: short stacking energy: -231.871 Base-Backbone interact. energy: -0.449 local terms energy: -247.371890 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -49.585 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -73.251 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -744.316560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.316560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.316560 (E_RNA) where: Base-Base interactions energy: -509.884 where: short stacking energy: -224.611 Base-Backbone interact. energy: -0.312 local terms energy: -234.120847 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -67.203 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: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -724.389662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.389662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.389662 (E_RNA) where: Base-Base interactions energy: -494.381 where: short stacking energy: -221.450 Base-Backbone interact. energy: -1.043 local terms energy: -228.966181 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -647.971959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.971959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.971959 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -206.228 Base-Backbone interact. energy: 0.251 local terms energy: -213.398973 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -538.383065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.383065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.383065 (E_RNA) where: Base-Base interactions energy: -339.144 where: short stacking energy: -152.442 Base-Backbone interact. energy: 0.518 local terms energy: -199.756737 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -500.052006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.052006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.052006 (E_RNA) where: Base-Base interactions energy: -301.592 where: short stacking energy: -161.184 Base-Backbone interact. energy: 1.324 local terms energy: -199.783757 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -424.173714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.173714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.173714 (E_RNA) where: Base-Base interactions energy: -259.763 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.236 local terms energy: -164.174656 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -332.657685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.657685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.657685 (E_RNA) where: Base-Base interactions energy: -172.017 where: short stacking energy: -91.138 Base-Backbone interact. energy: -1.568 local terms energy: -159.072526 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -10.399 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -215.582125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.582125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.582125 (E_RNA) where: Base-Base interactions energy: -67.694 where: short stacking energy: -46.464 Base-Backbone interact. energy: -0.064 local terms energy: -147.824655 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: 3.419 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: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -205.644110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.644110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.644110 (E_RNA) where: Base-Base interactions energy: -76.873 where: short stacking energy: -61.246 Base-Backbone interact. energy: -0.193 local terms energy: -128.578909 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -22.007 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: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -772.214027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.214027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.214027 (E_RNA) where: Base-Base interactions energy: -513.375 where: short stacking energy: -241.281 Base-Backbone interact. energy: -1.690 local terms energy: -257.148905 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -55.002 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -70.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -732.460224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.460224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.460224 (E_RNA) where: Base-Base interactions energy: -494.189 where: short stacking energy: -217.314 Base-Backbone interact. energy: 0.530 local terms energy: -238.801041 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -65.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -717.393595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.393595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.393595 (E_RNA) where: Base-Base interactions energy: -489.765 where: short stacking energy: -213.525 Base-Backbone interact. energy: -0.198 local terms energy: -227.430404 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -63.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -616.915018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.915018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.915018 (E_RNA) where: Base-Base interactions energy: -399.907 where: short stacking energy: -178.077 Base-Backbone interact. energy: -1.230 local terms energy: -215.778468 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -552.075635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.075635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.075635 (E_RNA) where: Base-Base interactions energy: -346.702 where: short stacking energy: -180.366 Base-Backbone interact. energy: -0.393 local terms energy: -204.979947 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -37.031 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -48.330 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: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -468.859221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.859221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.859221 (E_RNA) where: Base-Base interactions energy: -275.079 where: short stacking energy: -138.963 Base-Backbone interact. energy: 0.325 local terms energy: -194.105366 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -387.630750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.630750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.630750 (E_RNA) where: Base-Base interactions energy: -207.626 where: short stacking energy: -117.752 Base-Backbone interact. energy: 2.255 local terms energy: -182.259816 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -323.293092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.293092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.293092 (E_RNA) where: Base-Base interactions energy: -185.790 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.520 local terms energy: -136.983014 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -219.519649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.519649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.519649 (E_RNA) where: Base-Base interactions energy: -76.004 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.630 local terms energy: -142.885773 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -0.284 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -189.076464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.076464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.076464 (E_RNA) where: Base-Base interactions energy: -62.789 where: short stacking energy: -41.516 Base-Backbone interact. energy: 0.506 local terms energy: -126.792630 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: 0.150 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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -736.469373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.469373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.469373 (E_RNA) where: Base-Base interactions energy: -499.235 where: short stacking energy: -204.121 Base-Backbone interact. energy: -1.335 local terms energy: -235.898753 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -58.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -751.439913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.439913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.439913 (E_RNA) where: Base-Base interactions energy: -503.118 where: short stacking energy: -236.323 Base-Backbone interact. energy: -0.968 local terms energy: -247.353998 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -71.901 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -715.721628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.721628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.721628 (E_RNA) where: Base-Base interactions energy: -489.113 where: short stacking energy: -213.364 Base-Backbone interact. energy: -0.327 local terms energy: -226.281619 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -58.423 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -618.716354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.716354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.716354 (E_RNA) where: Base-Base interactions energy: -413.409 where: short stacking energy: -195.403 Base-Backbone interact. energy: -0.220 local terms energy: -205.086669 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -56.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -533.500605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.500605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.500605 (E_RNA) where: Base-Base interactions energy: -328.571 where: short stacking energy: -165.428 Base-Backbone interact. energy: -1.192 local terms energy: -203.736888 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -493.515687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.515687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.515687 (E_RNA) where: Base-Base interactions energy: -308.920 where: short stacking energy: -179.062 Base-Backbone interact. energy: -0.927 local terms energy: -183.668837 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -404.914202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.914202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.914202 (E_RNA) where: Base-Base interactions energy: -234.279 where: short stacking energy: -104.319 Base-Backbone interact. energy: -1.447 local terms energy: -169.187578 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -12.371 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -339.932903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.932903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.932903 (E_RNA) where: Base-Base interactions energy: -182.840 where: short stacking energy: -107.855 Base-Backbone interact. energy: -1.391 local terms energy: -155.701967 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -213.864978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.864978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.864978 (E_RNA) where: Base-Base interactions energy: -78.154 where: short stacking energy: -49.677 Base-Backbone interact. energy: -0.840 local terms energy: -134.871403 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: 1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -184.194244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.194244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.194244 (E_RNA) where: Base-Base interactions energy: -61.842 where: short stacking energy: -57.694 Base-Backbone interact. energy: 0.263 local terms energy: -122.615239 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -13.692 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: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -766.168806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.168806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.168806 (E_RNA) where: Base-Base interactions energy: -525.874 where: short stacking energy: -231.431 Base-Backbone interact. energy: -0.293 local terms energy: -240.001760 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -71.959 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -746.329478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.329478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.329478 (E_RNA) where: Base-Base interactions energy: -513.638 where: short stacking energy: -218.983 Base-Backbone interact. energy: -0.266 local terms energy: -232.424961 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -65.739 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: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -722.237503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.237503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.237503 (E_RNA) where: Base-Base interactions energy: -492.167 where: short stacking energy: -220.580 Base-Backbone interact. energy: -0.787 local terms energy: -229.283699 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -50.290 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -614.124396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.124396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.124396 (E_RNA) where: Base-Base interactions energy: -414.858 where: short stacking energy: -185.795 Base-Backbone interact. energy: -1.452 local terms energy: -197.813828 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -31.701 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: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -534.236865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.236865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.236865 (E_RNA) where: Base-Base interactions energy: -335.032 where: short stacking energy: -176.611 Base-Backbone interact. energy: -1.545 local terms energy: -197.660426 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -464.873424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.873424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.873424 (E_RNA) where: Base-Base interactions energy: -283.736 where: short stacking energy: -143.900 Base-Backbone interact. energy: -1.056 local terms energy: -180.082275 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -36.664 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: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -411.914070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.914070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.914070 (E_RNA) where: Base-Base interactions energy: -235.520 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.757 local terms energy: -175.637616 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -323.266937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.266937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.266937 (E_RNA) where: Base-Base interactions energy: -165.425 where: short stacking energy: -99.169 Base-Backbone interact. energy: -0.935 local terms energy: -156.906335 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -218.633927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.633927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.633927 (E_RNA) where: Base-Base interactions energy: -89.999 where: short stacking energy: -69.146 Base-Backbone interact. energy: -0.853 local terms energy: -127.781667 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -195.818270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.818270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.818270 (E_RNA) where: Base-Base interactions energy: -74.078 where: short stacking energy: -58.535 Base-Backbone interact. energy: -0.699 local terms energy: -121.041150 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: 8.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -778.702657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.702657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.702657 (E_RNA) where: Base-Base interactions energy: -542.810 where: short stacking energy: -234.361 Base-Backbone interact. energy: 0.140 local terms energy: -236.032271 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -67.886 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: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -749.542060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.542060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.542060 (E_RNA) where: Base-Base interactions energy: -505.840 where: short stacking energy: -232.155 Base-Backbone interact. energy: -0.281 local terms energy: -243.420798 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -71.993 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: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -701.530213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.530213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.530213 (E_RNA) where: Base-Base interactions energy: -463.590 where: short stacking energy: -205.589 Base-Backbone interact. energy: -1.248 local terms energy: -236.692750 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -56.169 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -621.381395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.381395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.381395 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -187.747 Base-Backbone interact. energy: -0.460 local terms energy: -216.943703 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -36.745 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -524.740628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.740628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.740628 (E_RNA) where: Base-Base interactions energy: -327.182 where: short stacking energy: -173.328 Base-Backbone interact. energy: -0.219 local terms energy: -197.340397 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -504.249618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.249618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.249618 (E_RNA) where: Base-Base interactions energy: -312.245 where: short stacking energy: -149.808 Base-Backbone interact. energy: -1.932 local terms energy: -190.073314 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -32.259 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -412.977145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.977145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.977145 (E_RNA) where: Base-Base interactions energy: -247.640 where: short stacking energy: -125.291 Base-Backbone interact. energy: -0.642 local terms energy: -164.694615 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -350.113880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.113880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.113880 (E_RNA) where: Base-Base interactions energy: -195.418 where: short stacking energy: -111.239 Base-Backbone interact. energy: -0.150 local terms energy: -154.545794 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -20.154 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: 144 Temperature: 1.300000 Total energy: -205.148618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.148618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.148618 (E_RNA) where: Base-Base interactions energy: -73.536 where: short stacking energy: -59.600 Base-Backbone interact. energy: -0.615 local terms energy: -130.997618 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: 6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -208.696731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.696731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.696731 (E_RNA) where: Base-Base interactions energy: -58.424 where: short stacking energy: -57.618 Base-Backbone interact. energy: -0.375 local terms energy: -149.898143 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: 0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -792.510525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.510525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.510525 (E_RNA) where: Base-Base interactions energy: -551.672 where: short stacking energy: -239.469 Base-Backbone interact. energy: 0.381 local terms energy: -241.218957 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -738.934303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.934303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.934303 (E_RNA) where: Base-Base interactions energy: -497.726 where: short stacking energy: -216.639 Base-Backbone interact. energy: -0.752 local terms energy: -240.456399 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -69.444 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: 145 Temperature: 1.000000 Total energy: -698.726239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.726239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.726239 (E_RNA) where: Base-Base interactions energy: -484.173 where: short stacking energy: -216.413 Base-Backbone interact. energy: -1.024 local terms energy: -213.529359 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -62.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -619.960933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.960933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.960933 (E_RNA) where: Base-Base interactions energy: -401.337 where: short stacking energy: -179.490 Base-Backbone interact. energy: -0.286 local terms energy: -218.337811 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -57.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -497.876991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.876991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.876991 (E_RNA) where: Base-Base interactions energy: -294.329 where: short stacking energy: -142.128 Base-Backbone interact. energy: 0.024 local terms energy: -203.572227 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -517.231297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.231297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.231297 (E_RNA) where: Base-Base interactions energy: -319.761 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.576 local terms energy: -196.894005 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -431.308623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.308623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.308623 (E_RNA) where: Base-Base interactions energy: -241.952 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.433 local terms energy: -188.924218 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -38.202 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -351.916425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.916425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.916425 (E_RNA) where: Base-Base interactions energy: -206.319 where: short stacking energy: -106.656 Base-Backbone interact. energy: 0.032 local terms energy: -145.629095 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -192.969803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.969803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.969803 (E_RNA) where: Base-Base interactions energy: -68.827 where: short stacking energy: -60.113 Base-Backbone interact. energy: 2.904 local terms energy: -127.047025 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -214.215603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.215603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.215603 (E_RNA) where: Base-Base interactions energy: -80.521 where: short stacking energy: -59.268 Base-Backbone interact. energy: -0.368 local terms energy: -133.326744 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: 3.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -793.852357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.852357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.852357 (E_RNA) where: Base-Base interactions energy: -551.854 where: short stacking energy: -239.114 Base-Backbone interact. energy: 0.500 local terms energy: -242.498424 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -735.061324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.061324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.061324 (E_RNA) where: Base-Base interactions energy: -495.669 where: short stacking energy: -218.059 Base-Backbone interact. energy: 2.711 local terms energy: -242.103473 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -68.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -729.699378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.699378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.699378 (E_RNA) where: Base-Base interactions energy: -487.411 where: short stacking energy: -210.982 Base-Backbone interact. energy: -1.680 local terms energy: -240.608851 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -63.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -623.552988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.552988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.552988 (E_RNA) where: Base-Base interactions energy: -419.394 where: short stacking energy: -190.705 Base-Backbone interact. energy: -0.387 local terms energy: -203.771752 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -56.839 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -559.363061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.363061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.363061 (E_RNA) where: Base-Base interactions energy: -357.816 where: short stacking energy: -181.673 Base-Backbone interact. energy: 0.088 local terms energy: -201.635807 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -46.794 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: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -464.969637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.969637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.969637 (E_RNA) where: Base-Base interactions energy: -273.130 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.416 local terms energy: -191.422822 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -416.987108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.987108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.987108 (E_RNA) where: Base-Base interactions energy: -244.405 where: short stacking energy: -125.743 Base-Backbone interact. energy: -0.372 local terms energy: -172.209615 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -347.514386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.514386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.514386 (E_RNA) where: Base-Base interactions energy: -189.506 where: short stacking energy: -97.341 Base-Backbone interact. energy: -1.771 local terms energy: -156.237106 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -14.063 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: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -264.392112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.392112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.392112 (E_RNA) where: Base-Base interactions energy: -138.017 where: short stacking energy: -77.814 Base-Backbone interact. energy: -0.980 local terms energy: -125.395181 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -8.980 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: 146 Temperature: 1.350000 Total energy: -197.571754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.571754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.571754 (E_RNA) where: Base-Base interactions energy: -67.329 where: short stacking energy: -58.727 Base-Backbone interact. energy: -0.315 local terms energy: -129.928003 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -14.345 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: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -793.423515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.423515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.423515 (E_RNA) where: Base-Base interactions energy: -539.100 where: short stacking energy: -244.762 Base-Backbone interact. energy: -1.343 local terms energy: -252.981365 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -74.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -729.400841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.400841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.400841 (E_RNA) where: Base-Base interactions energy: -497.145 where: short stacking energy: -218.406 Base-Backbone interact. energy: -0.537 local terms energy: -231.718421 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -74.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -708.249497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.249497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.249497 (E_RNA) where: Base-Base interactions energy: -482.839 where: short stacking energy: -202.196 Base-Backbone interact. energy: -0.309 local terms energy: -225.101661 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -621.897694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.897694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.897694 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -192.861 Base-Backbone interact. energy: -0.940 local terms energy: -221.091811 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -47.992 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: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -569.192897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.192897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.192897 (E_RNA) where: Base-Base interactions energy: -363.003 where: short stacking energy: -177.146 Base-Backbone interact. energy: -1.400 local terms energy: -204.789231 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -455.561332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.561332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.561332 (E_RNA) where: Base-Base interactions energy: -275.949 where: short stacking energy: -135.188 Base-Backbone interact. energy: 0.673 local terms energy: -180.285297 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -35.712 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: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -427.723746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.723746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.723746 (E_RNA) where: Base-Base interactions energy: -249.485 where: short stacking energy: -127.075 Base-Backbone interact. energy: 0.694 local terms energy: -178.933386 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -334.080273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.080273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.080273 (E_RNA) where: Base-Base interactions energy: -188.007 where: short stacking energy: -102.355 Base-Backbone interact. energy: 0.214 local terms energy: -146.287316 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -243.092018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.092018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.092018 (E_RNA) where: Base-Base interactions energy: -122.835 where: short stacking energy: -88.798 Base-Backbone interact. energy: -0.784 local terms energy: -119.472820 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -9.219 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: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -192.675523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.675523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.675523 (E_RNA) where: Base-Base interactions energy: -61.934 where: short stacking energy: -52.867 Base-Backbone interact. energy: 1.260 local terms energy: -132.001542 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -2.663 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -747.557485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.557485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.557485 (E_RNA) where: Base-Base interactions energy: -502.323 where: short stacking energy: -230.005 Base-Backbone interact. energy: -0.314 local terms energy: -244.920850 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -66.531 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: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -776.265910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.265910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.265910 (E_RNA) where: Base-Base interactions energy: -531.103 where: short stacking energy: -239.193 Base-Backbone interact. energy: -0.991 local terms energy: -244.171963 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -70.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -709.528256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.528256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.528256 (E_RNA) where: Base-Base interactions energy: -482.499 where: short stacking energy: -213.001 Base-Backbone interact. energy: -0.634 local terms energy: -226.395263 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -68.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -590.116422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.116422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.116422 (E_RNA) where: Base-Base interactions energy: -384.109 where: short stacking energy: -178.006 Base-Backbone interact. energy: 0.112 local terms energy: -206.119376 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -48.900 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: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -570.947062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947062 (E_RNA) where: Base-Base interactions energy: -365.529 where: short stacking energy: -179.147 Base-Backbone interact. energy: -0.905 local terms energy: -204.513377 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -30.926 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -457.985437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.985437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.985437 (E_RNA) where: Base-Base interactions energy: -272.058 where: short stacking energy: -147.290 Base-Backbone interact. energy: -1.037 local terms energy: -184.889993 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -416.581017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.581017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.581017 (E_RNA) where: Base-Base interactions energy: -237.321 where: short stacking energy: -138.606 Base-Backbone interact. energy: 0.048 local terms energy: -179.307838 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -28.100 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: 148 Temperature: 1.250000 Total energy: -330.610030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.610030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.610030 (E_RNA) where: Base-Base interactions energy: -156.863 where: short stacking energy: -90.258 Base-Backbone interact. energy: -0.330 local terms energy: -173.416660 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -214.697800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.697800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.697800 (E_RNA) where: Base-Base interactions energy: -80.833 where: short stacking energy: -60.261 Base-Backbone interact. energy: -0.764 local terms energy: -133.100484 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: 3.019 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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -196.170985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.170985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.170985 (E_RNA) where: Base-Base interactions energy: -62.906 where: short stacking energy: -54.136 Base-Backbone interact. energy: -0.454 local terms energy: -132.811463 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -739.072047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.072047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.072047 (E_RNA) where: Base-Base interactions energy: -505.651 where: short stacking energy: -217.419 Base-Backbone interact. energy: 2.460 local terms energy: -235.880978 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -65.814 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -787.972125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.972125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.972125 (E_RNA) where: Base-Base interactions energy: -530.543 where: short stacking energy: -244.701 Base-Backbone interact. energy: -0.906 local terms energy: -256.522851 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -72.829 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: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -716.287890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.287890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.287890 (E_RNA) where: Base-Base interactions energy: -478.730 where: short stacking energy: -209.373 Base-Backbone interact. energy: -0.562 local terms energy: -236.995693 where: bonds (distance) C4'-P energy: -52.329 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -585.265438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.265438 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.681 local terms energy: -208.081909 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -47.074 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: 149 Temperature: 1.100000 Total energy: -573.711551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.711551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711551 (E_RNA) where: Base-Base interactions energy: -367.547 where: short stacking energy: -190.701 Base-Backbone interact. energy: -1.288 local terms energy: -204.876161 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -453.641974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.641974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.641974 (E_RNA) where: Base-Base interactions energy: -270.459 where: short stacking energy: -136.199 Base-Backbone interact. energy: 0.028 local terms energy: -183.211155 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -442.526536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.526536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.526536 (E_RNA) where: Base-Base interactions energy: -283.558 where: short stacking energy: -147.335 Base-Backbone interact. energy: -0.071 local terms energy: -158.897839 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -238.064384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.064384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.064384 (E_RNA) where: Base-Base interactions energy: -83.768 where: short stacking energy: -78.491 Base-Backbone interact. energy: -0.122 local terms energy: -154.174258 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -210.544491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.544491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.544491 (E_RNA) where: Base-Base interactions energy: -74.817 where: short stacking energy: -71.983 Base-Backbone interact. energy: 0.219 local terms energy: -135.947044 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -201.547020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.547020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.547020 (E_RNA) where: Base-Base interactions energy: -68.286 where: short stacking energy: -53.444 Base-Backbone interact. energy: 0.810 local terms energy: -134.071475 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -1.387 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: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -801.555680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.555680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.555680 (E_RNA) where: Base-Base interactions energy: -544.359 where: short stacking energy: -243.302 Base-Backbone interact. energy: -1.251 local terms energy: -255.945423 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -729.328970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.328970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.328970 (E_RNA) where: Base-Base interactions energy: -495.398 where: short stacking energy: -233.075 Base-Backbone interact. energy: -1.008 local terms energy: -232.922294 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -69.134 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: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -717.314067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.314067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.314067 (E_RNA) where: Base-Base interactions energy: -489.191 where: short stacking energy: -221.465 Base-Backbone interact. energy: -0.110 local terms energy: -228.013468 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -644.616319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.616319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.616319 (E_RNA) where: Base-Base interactions energy: -415.611 where: short stacking energy: -192.223 Base-Backbone interact. energy: 4.431 local terms energy: -233.435971 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -581.384526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.384526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384526 (E_RNA) where: Base-Base interactions energy: -369.090 where: short stacking energy: -187.555 Base-Backbone interact. energy: -1.440 local terms energy: -210.854517 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -437.396432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.396432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.396432 (E_RNA) where: Base-Base interactions energy: -260.549 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.444 local terms energy: -176.403983 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -24.077 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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -431.394073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.394073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.394073 (E_RNA) where: Base-Base interactions energy: -262.602 where: short stacking energy: -143.301 Base-Backbone interact. energy: 1.665 local terms energy: -170.457221 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -246.158418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.158418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.158418 (E_RNA) where: Base-Base interactions energy: -101.067 where: short stacking energy: -58.828 Base-Backbone interact. energy: 1.431 local terms energy: -146.522639 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -214.355165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.355165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.355165 (E_RNA) where: Base-Base interactions energy: -73.923 where: short stacking energy: -67.913 Base-Backbone interact. energy: 5.496 local terms energy: -145.928214 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: 2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -199.362970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.362970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.362970 (E_RNA) where: Base-Base interactions energy: -78.177 where: short stacking energy: -61.345 Base-Backbone interact. energy: 0.221 local terms energy: -121.406634 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -1.139 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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -791.122560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.122560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.122560 (E_RNA) where: Base-Base interactions energy: -543.861 where: short stacking energy: -242.230 Base-Backbone interact. energy: -1.388 local terms energy: -245.874484 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -70.960 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: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -715.837228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.837228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.837228 (E_RNA) where: Base-Base interactions energy: -478.315 where: short stacking energy: -221.825 Base-Backbone interact. energy: -0.071 local terms energy: -237.451868 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -711.020992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.020992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.020992 (E_RNA) where: Base-Base interactions energy: -457.642 where: short stacking energy: -229.878 Base-Backbone interact. energy: -0.106 local terms energy: -253.273148 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -69.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -603.909873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.909873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.909873 (E_RNA) where: Base-Base interactions energy: -393.919 where: short stacking energy: -176.102 Base-Backbone interact. energy: -0.164 local terms energy: -209.826644 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -557.131047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.131047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.131047 (E_RNA) where: Base-Base interactions energy: -356.377 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.867 local terms energy: -199.887139 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -43.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -451.389742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.389742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.389742 (E_RNA) where: Base-Base interactions energy: -274.396 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.025 local terms energy: -176.969679 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -439.039895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.039895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.039895 (E_RNA) where: Base-Base interactions energy: -271.904 where: short stacking energy: -140.687 Base-Backbone interact. energy: 0.337 local terms energy: -167.473617 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -31.554 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -266.284422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.284422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.284422 (E_RNA) where: Base-Base interactions energy: -119.229 where: short stacking energy: -76.709 Base-Backbone interact. energy: -1.234 local terms energy: -145.821696 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: 3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -264.051734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.051734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.051734 (E_RNA) where: Base-Base interactions energy: -112.791 where: short stacking energy: -89.144 Base-Backbone interact. energy: -0.672 local terms energy: -150.588419 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -200.511087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.511087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.511087 (E_RNA) where: Base-Base interactions energy: -84.743 where: short stacking energy: -63.691 Base-Backbone interact. energy: -0.965 local terms energy: -114.803456 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: 6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -796.258425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.258425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.258425 (E_RNA) where: Base-Base interactions energy: -546.717 where: short stacking energy: -250.534 Base-Backbone interact. energy: -0.062 local terms energy: -249.478856 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -56.043 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -77.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -732.365410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.365410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.365410 (E_RNA) where: Base-Base interactions energy: -496.697 where: short stacking energy: -227.537 Base-Backbone interact. energy: -0.135 local terms energy: -235.534051 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -67.653 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -684.222312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.222312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.222312 (E_RNA) where: Base-Base interactions energy: -447.115 where: short stacking energy: -216.045 Base-Backbone interact. energy: -0.107 local terms energy: -236.999679 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -47.882 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -64.750 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: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -604.619742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.619742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.619742 (E_RNA) where: Base-Base interactions energy: -391.169 where: short stacking energy: -180.584 Base-Backbone interact. energy: -0.901 local terms energy: -212.549859 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -555.418871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.418871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.418871 (E_RNA) where: Base-Base interactions energy: -346.013 where: short stacking energy: -173.829 Base-Backbone interact. energy: -0.137 local terms energy: -209.269100 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -437.652758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.652758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.652758 (E_RNA) where: Base-Base interactions energy: -257.368 where: short stacking energy: -141.594 Base-Backbone interact. energy: 2.500 local terms energy: -182.784510 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -31.863 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: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -446.510287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.510287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.510287 (E_RNA) where: Base-Base interactions energy: -258.613 where: short stacking energy: -137.173 Base-Backbone interact. energy: -1.044 local terms energy: -186.853827 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -268.912797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.912797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.912797 (E_RNA) where: Base-Base interactions energy: -129.648 where: short stacking energy: -75.657 Base-Backbone interact. energy: 0.601 local terms energy: -139.866584 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -232.229498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.229498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.229498 (E_RNA) where: Base-Base interactions energy: -98.856 where: short stacking energy: -85.797 Base-Backbone interact. energy: 0.331 local terms energy: -133.704553 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -39.019 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -193.920465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.920465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.920465 (E_RNA) where: Base-Base interactions energy: -62.364 where: short stacking energy: -61.907 Base-Backbone interact. energy: 2.357 local terms energy: -133.913562 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -42.818 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: 0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -786.266958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.266958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.266958 (E_RNA) where: Base-Base interactions energy: -536.135 where: short stacking energy: -228.370 Base-Backbone interact. energy: -1.068 local terms energy: -249.063282 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -68.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -722.113027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.113027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.113027 (E_RNA) where: Base-Base interactions energy: -474.435 where: short stacking energy: -223.951 Base-Backbone interact. energy: -1.614 local terms energy: -246.063338 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -704.066241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.066241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.066241 (E_RNA) where: Base-Base interactions energy: -468.051 where: short stacking energy: -208.402 Base-Backbone interact. energy: -0.327 local terms energy: -235.688460 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -68.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -609.447899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.447899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.447899 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -178.780 Base-Backbone interact. energy: 0.575 local terms energy: -213.885633 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -34.660 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -560.084590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.084590 (E_RNA) where: Base-Base interactions energy: -353.396 where: short stacking energy: -181.198 Base-Backbone interact. energy: -1.037 local terms energy: -205.652147 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -444.686632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.686632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.686632 (E_RNA) where: Base-Base interactions energy: -271.959 where: short stacking energy: -144.024 Base-Backbone interact. energy: -0.773 local terms energy: -171.953933 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -413.397710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.397710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.397710 (E_RNA) where: Base-Base interactions energy: -241.239 where: short stacking energy: -116.987 Base-Backbone interact. energy: -0.616 local terms energy: -171.542530 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -253.969338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.969338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.969338 (E_RNA) where: Base-Base interactions energy: -128.939 where: short stacking energy: -94.807 Base-Backbone interact. energy: -0.477 local terms energy: -124.553090 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -15.039 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: 153 Temperature: 1.300000 Total energy: -227.317819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.317819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.317819 (E_RNA) where: Base-Base interactions energy: -90.641 where: short stacking energy: -81.106 Base-Backbone interact. energy: -1.123 local terms energy: -135.553281 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: 3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -196.534045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.534045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.534045 (E_RNA) where: Base-Base interactions energy: -75.407 where: short stacking energy: -63.768 Base-Backbone interact. energy: -0.712 local terms energy: -120.415704 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -793.280652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.280652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.280652 (E_RNA) where: Base-Base interactions energy: -538.206 where: short stacking energy: -243.314 Base-Backbone interact. energy: -0.814 local terms energy: -254.260633 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -68.412 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -710.154274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.154274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.154274 (E_RNA) where: Base-Base interactions energy: -478.426 where: short stacking energy: -215.245 Base-Backbone interact. energy: -0.518 local terms energy: -231.210948 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -39.332 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -726.777580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.777580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.777580 (E_RNA) where: Base-Base interactions energy: -512.850 where: short stacking energy: -221.548 Base-Backbone interact. energy: -1.047 local terms energy: -212.880470 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -65.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -625.169321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.169321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.169321 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -199.818 Base-Backbone interact. energy: -0.944 local terms energy: -224.548446 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -56.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -554.510295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.510295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.510295 (E_RNA) where: Base-Base interactions energy: -344.615 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.982 local terms energy: -208.913646 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -44.763 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: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -420.394932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.394932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.394932 (E_RNA) where: Base-Base interactions energy: -233.941 where: short stacking energy: -122.560 Base-Backbone interact. energy: -2.261 local terms energy: -184.193296 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -28.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -401.909111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.909111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.909111 (E_RNA) where: Base-Base interactions energy: -247.090 where: short stacking energy: -124.194 Base-Backbone interact. energy: -1.066 local terms energy: -153.753153 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -23.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -226.110333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.110333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.110333 (E_RNA) where: Base-Base interactions energy: -92.080 where: short stacking energy: -87.364 Base-Backbone interact. energy: 0.295 local terms energy: -134.325002 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -10.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -210.003258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.003258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.003258 (E_RNA) where: Base-Base interactions energy: -75.557 where: short stacking energy: -65.774 Base-Backbone interact. energy: 0.551 local terms energy: -134.997348 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -203.939534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.939534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.939534 (E_RNA) where: Base-Base interactions energy: -73.390 where: short stacking energy: -66.434 Base-Backbone interact. energy: 3.379 local terms energy: -133.928758 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -38.702 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -784.311755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.311755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.311755 (E_RNA) where: Base-Base interactions energy: -536.500 where: short stacking energy: -237.511 Base-Backbone interact. energy: 0.219 local terms energy: -248.031026 where: bonds (distance) C4'-P energy: -43.939 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -67.662 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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -743.376935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.376935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.376935 (E_RNA) where: Base-Base interactions energy: -509.394 where: short stacking energy: -230.314 Base-Backbone interact. energy: -0.561 local terms energy: -233.421369 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -53.807 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -72.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -695.156858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.156858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.156858 (E_RNA) where: Base-Base interactions energy: -458.882 where: short stacking energy: -209.720 Base-Backbone interact. energy: -0.651 local terms energy: -235.623813 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -622.281664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.281664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.281664 (E_RNA) where: Base-Base interactions energy: -407.916 where: short stacking energy: -192.594 Base-Backbone interact. energy: -1.765 local terms energy: -212.600109 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -52.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -547.406138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.406138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.406138 (E_RNA) where: Base-Base interactions energy: -336.497 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.741 local terms energy: -210.167895 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -442.203301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.203301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.203301 (E_RNA) where: Base-Base interactions energy: -251.450 where: short stacking energy: -124.481 Base-Backbone interact. energy: -1.193 local terms energy: -189.560554 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -25.082 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: 155 Temperature: 1.200000 Total energy: -432.196467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.196467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.196467 (E_RNA) where: Base-Base interactions energy: -251.526 where: short stacking energy: -137.378 Base-Backbone interact. energy: -0.899 local terms energy: -179.771061 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -29.805 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: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -293.813150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.813150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.813150 (E_RNA) where: Base-Base interactions energy: -141.802 where: short stacking energy: -100.589 Base-Backbone interact. energy: 1.109 local terms energy: -153.120231 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -26.164 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: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -212.782487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.782487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.782487 (E_RNA) where: Base-Base interactions energy: -72.969 where: short stacking energy: -53.440 Base-Backbone interact. energy: -1.704 local terms energy: -138.109357 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: 15.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -207.653688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.653688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.653688 (E_RNA) where: Base-Base interactions energy: -95.298 where: short stacking energy: -69.241 Base-Backbone interact. energy: -0.720 local terms energy: -111.635646 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: 4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -795.079392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.079392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.079392 (E_RNA) where: Base-Base interactions energy: -552.885 where: short stacking energy: -248.727 Base-Backbone interact. energy: -0.506 local terms energy: -241.687598 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -71.001 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: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -766.388232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.388232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.388232 (E_RNA) where: Base-Base interactions energy: -510.303 where: short stacking energy: -225.717 Base-Backbone interact. energy: 0.847 local terms energy: -256.932291 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -40.849 tors. eta vs tors. theta energy: -70.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -706.876083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.876083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.876083 (E_RNA) where: Base-Base interactions energy: -477.281 where: short stacking energy: -223.201 Base-Backbone interact. energy: 0.748 local terms energy: -230.343346 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -68.244 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -629.235475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.235475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.235475 (E_RNA) where: Base-Base interactions energy: -425.807 where: short stacking energy: -189.667 Base-Backbone interact. energy: -0.627 local terms energy: -202.801412 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -547.649691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.649691 (E_RNA) where: Base-Base interactions energy: -337.026 where: short stacking energy: -156.887 Base-Backbone interact. energy: -1.123 local terms energy: -209.500307 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -46.803 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -39.914 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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -499.278013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.278013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.278013 (E_RNA) where: Base-Base interactions energy: -303.191 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.557 local terms energy: -195.529902 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -37.882 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -406.110866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.110866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.110866 (E_RNA) where: Base-Base interactions energy: -251.804 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.702 local terms energy: -153.604745 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -277.928473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.928473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.928473 (E_RNA) where: Base-Base interactions energy: -128.753 where: short stacking energy: -66.954 Base-Backbone interact. energy: -0.420 local terms energy: -148.756115 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -214.956675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.956675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.956675 (E_RNA) where: Base-Base interactions energy: -72.077 where: short stacking energy: -53.949 Base-Backbone interact. energy: 1.843 local terms energy: -144.723323 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -193.832310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.832310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.832310 (E_RNA) where: Base-Base interactions energy: -61.535 where: short stacking energy: -49.101 Base-Backbone interact. energy: -0.224 local terms energy: -132.072606 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: 1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -789.290721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.290721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.290721 (E_RNA) where: Base-Base interactions energy: -548.984 where: short stacking energy: -246.807 Base-Backbone interact. energy: 3.996 local terms energy: -244.303561 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -745.908086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.908086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.908086 (E_RNA) where: Base-Base interactions energy: -500.918 where: short stacking energy: -228.074 Base-Backbone interact. energy: -0.759 local terms energy: -244.231027 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -73.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -711.400956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.400956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.400956 (E_RNA) where: Base-Base interactions energy: -477.534 where: short stacking energy: -229.957 Base-Backbone interact. energy: -0.036 local terms energy: -233.831431 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -72.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -603.003746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.003746 (E_RNA) where: Base-Base interactions energy: -397.267 where: short stacking energy: -178.048 Base-Backbone interact. energy: -0.358 local terms energy: -205.378900 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -558.747442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.747442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.747442 (E_RNA) where: Base-Base interactions energy: -359.152 where: short stacking energy: -178.760 Base-Backbone interact. energy: -0.759 local terms energy: -198.836208 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -397.126815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.126815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.126815 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -118.891 Base-Backbone interact. energy: -1.855 local terms energy: -159.696888 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -17.988 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: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -417.546339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.546339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.546339 (E_RNA) where: Base-Base interactions energy: -238.660 where: short stacking energy: -144.383 Base-Backbone interact. energy: -1.729 local terms energy: -177.158290 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -251.559911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.559911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.559911 (E_RNA) where: Base-Base interactions energy: -110.597 where: short stacking energy: -86.286 Base-Backbone interact. energy: 2.041 local terms energy: -143.003482 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -216.319701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.319701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.319701 (E_RNA) where: Base-Base interactions energy: -74.737 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.932 local terms energy: -140.650667 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -196.738928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.738928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.738928 (E_RNA) where: Base-Base interactions energy: -69.524 where: short stacking energy: -68.331 Base-Backbone interact. energy: -0.690 local terms energy: -126.525110 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: 0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -794.295731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.295731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.295731 (E_RNA) where: Base-Base interactions energy: -546.423 where: short stacking energy: -248.444 Base-Backbone interact. energy: -1.555 local terms energy: -246.317433 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -75.816 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -747.881392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.881392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.881392 (E_RNA) where: Base-Base interactions energy: -503.863 where: short stacking energy: -222.068 Base-Backbone interact. energy: -0.432 local terms energy: -243.586000 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -69.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -724.717429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.717429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.717429 (E_RNA) where: Base-Base interactions energy: -480.686 where: short stacking energy: -232.123 Base-Backbone interact. energy: 1.102 local terms energy: -245.133548 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -77.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -589.305789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.305789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.305789 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -173.749 Base-Backbone interact. energy: 1.553 local terms energy: -212.614337 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -50.820 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -583.762707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.762707 (E_RNA) where: Base-Base interactions energy: -373.385 where: short stacking energy: -177.624 Base-Backbone interact. energy: -0.644 local terms energy: -209.734214 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -52.557 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: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -438.383727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.383727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.383727 (E_RNA) where: Base-Base interactions energy: -260.359 where: short stacking energy: -137.767 Base-Backbone interact. energy: 2.309 local terms energy: -180.334313 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -463.516023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.516023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.516023 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -133.345 Base-Backbone interact. energy: -0.501 local terms energy: -200.079007 where: bonds (distance) C4'-P energy: -43.867 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -33.838 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: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -228.059350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.059350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.059350 (E_RNA) where: Base-Base interactions energy: -89.743 where: short stacking energy: -76.358 Base-Backbone interact. energy: -1.371 local terms energy: -136.945136 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -7.868 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -213.515812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.515812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.515812 (E_RNA) where: Base-Base interactions energy: -67.085 where: short stacking energy: -67.085 Base-Backbone interact. energy: 0.106 local terms energy: -146.537481 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -215.885581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.885581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.885581 (E_RNA) where: Base-Base interactions energy: -95.742 where: short stacking energy: -57.858 Base-Backbone interact. energy: -0.335 local terms energy: -119.808227 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -4.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -789.799737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.799737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.799737 (E_RNA) where: Base-Base interactions energy: -548.844 where: short stacking energy: -247.578 Base-Backbone interact. energy: -0.008 local terms energy: -240.948040 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -75.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -738.107606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.107606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.107606 (E_RNA) where: Base-Base interactions energy: -490.091 where: short stacking energy: -223.486 Base-Backbone interact. energy: -0.458 local terms energy: -247.558804 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -71.033 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: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -685.401290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.401290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.401290 (E_RNA) where: Base-Base interactions energy: -443.189 where: short stacking energy: -222.967 Base-Backbone interact. energy: -0.157 local terms energy: -242.054383 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -67.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -601.000727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.000727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.000727 (E_RNA) where: Base-Base interactions energy: -389.684 where: short stacking energy: -169.886 Base-Backbone interact. energy: 1.890 local terms energy: -213.206412 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -50.954 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -42.099 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -558.169022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.169022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169022 (E_RNA) where: Base-Base interactions energy: -347.003 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.190 local terms energy: -210.976434 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -44.238 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: 159 Temperature: 1.150000 Total energy: -460.840206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.840206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.840206 (E_RNA) where: Base-Base interactions energy: -287.459 where: short stacking energy: -151.172 Base-Backbone interact. energy: -0.950 local terms energy: -172.432093 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -31.712 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: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -423.628115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.628115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.628115 (E_RNA) where: Base-Base interactions energy: -241.687 where: short stacking energy: -134.989 Base-Backbone interact. energy: -0.771 local terms energy: -181.169404 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -34.122 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: 159 Temperature: 1.250000 Total energy: -258.258991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.258991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.258991 (E_RNA) where: Base-Base interactions energy: -123.806 where: short stacking energy: -97.386 Base-Backbone interact. energy: 0.174 local terms energy: -134.626145 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -205.533500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.533500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.533500 (E_RNA) where: Base-Base interactions energy: -73.180 where: short stacking energy: -54.836 Base-Backbone interact. energy: 0.011 local terms energy: -132.363905 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -242.770147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.770147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.770147 (E_RNA) where: Base-Base interactions energy: -105.854 where: short stacking energy: -69.830 Base-Backbone interact. energy: -1.275 local terms energy: -135.640591 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -786.117531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.117531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.117531 (E_RNA) where: Base-Base interactions energy: -544.228 where: short stacking energy: -232.166 Base-Backbone interact. energy: 0.926 local terms energy: -242.815479 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -48.839 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -68.793 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -741.217286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.217286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.217286 (E_RNA) where: Base-Base interactions energy: -508.760 where: short stacking energy: -223.721 Base-Backbone interact. energy: -0.051 local terms energy: -232.406134 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -697.014983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.014983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.014983 (E_RNA) where: Base-Base interactions energy: -478.356 where: short stacking energy: -216.819 Base-Backbone interact. energy: 0.123 local terms energy: -218.782411 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -64.944 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: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -585.355752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.355752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.355752 (E_RNA) where: Base-Base interactions energy: -379.046 where: short stacking energy: -180.484 Base-Backbone interact. energy: -1.150 local terms energy: -205.160347 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -574.601651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.601651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.601651 (E_RNA) where: Base-Base interactions energy: -367.157 where: short stacking energy: -180.885 Base-Backbone interact. energy: -1.176 local terms energy: -206.268183 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -43.604 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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -457.981763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.981763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.981763 (E_RNA) where: Base-Base interactions energy: -280.773 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.576 local terms energy: -176.632487 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -34.691 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: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -410.713145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.713145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.713145 (E_RNA) where: Base-Base interactions energy: -240.488 where: short stacking energy: -135.581 Base-Backbone interact. energy: -0.991 local terms energy: -169.233946 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -226.035084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.035084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.035084 (E_RNA) where: Base-Base interactions energy: -82.314 where: short stacking energy: -62.767 Base-Backbone interact. energy: 4.808 local terms energy: -148.528889 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: 0.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -212.604903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.604903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.604903 (E_RNA) where: Base-Base interactions energy: -69.877 where: short stacking energy: -48.083 Base-Backbone interact. energy: 3.070 local terms energy: -145.797949 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -48.301 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: 3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -228.778261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.778261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.778261 (E_RNA) where: Base-Base interactions energy: -110.057 where: short stacking energy: -70.990 Base-Backbone interact. energy: -1.038 local terms energy: -117.682922 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -10.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -798.838806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.838806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.838806 (E_RNA) where: Base-Base interactions energy: -538.198 where: short stacking energy: -242.305 Base-Backbone interact. energy: -0.808 local terms energy: -259.833589 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -73.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -750.880954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.880954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.880954 (E_RNA) where: Base-Base interactions energy: -496.192 where: short stacking energy: -218.831 Base-Backbone interact. energy: -0.132 local terms energy: -254.556872 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -66.296 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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -704.021894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.021894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.021894 (E_RNA) where: Base-Base interactions energy: -464.288 where: short stacking energy: -227.710 Base-Backbone interact. energy: -0.582 local terms energy: -239.152468 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -68.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -562.351275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.351275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.351275 (E_RNA) where: Base-Base interactions energy: -340.168 where: short stacking energy: -164.833 Base-Backbone interact. energy: -1.845 local terms energy: -220.338993 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -548.421640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.421640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.421640 (E_RNA) where: Base-Base interactions energy: -356.027 where: short stacking energy: -155.427 Base-Backbone interact. energy: 0.887 local terms energy: -193.281556 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -425.761123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.761123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.761123 (E_RNA) where: Base-Base interactions energy: -259.228 where: short stacking energy: -137.557 Base-Backbone interact. energy: -0.760 local terms energy: -165.772546 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -435.258663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.258663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.258663 (E_RNA) where: Base-Base interactions energy: -259.731 where: short stacking energy: -113.993 Base-Backbone interact. energy: -2.820 local terms energy: -172.707885 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -19.615 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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -223.854327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.854327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.854327 (E_RNA) where: Base-Base interactions energy: -80.575 where: short stacking energy: -71.102 Base-Backbone interact. energy: -1.199 local terms energy: -142.080299 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -218.335674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.335674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.335674 (E_RNA) where: Base-Base interactions energy: -95.897 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.312 local terms energy: -122.126053 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: -6.645 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: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -239.627899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.627899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.627899 (E_RNA) where: Base-Base interactions energy: -114.384 where: short stacking energy: -80.680 Base-Backbone interact. energy: 1.592 local terms energy: -126.835747 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -780.269272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.269272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.269272 (E_RNA) where: Base-Base interactions energy: -527.151 where: short stacking energy: -238.696 Base-Backbone interact. energy: -1.231 local terms energy: -251.887626 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -733.669403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.669403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.669403 (E_RNA) where: Base-Base interactions energy: -482.455 where: short stacking energy: -207.948 Base-Backbone interact. energy: -1.175 local terms energy: -250.039408 where: bonds (distance) C4'-P energy: -37.595 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -69.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -721.608867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.608867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.608867 (E_RNA) where: Base-Base interactions energy: -489.418 where: short stacking energy: -230.922 Base-Backbone interact. energy: -0.754 local terms energy: -231.436051 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -67.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -580.090639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.090639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090639 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -181.960 Base-Backbone interact. energy: 0.395 local terms energy: -208.332008 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -557.646133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.646133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.646133 (E_RNA) where: Base-Base interactions energy: -373.265 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.275 local terms energy: -184.105964 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -416.472384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.472384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.472384 (E_RNA) where: Base-Base interactions energy: -237.853 where: short stacking energy: -122.536 Base-Backbone interact. energy: -0.907 local terms energy: -177.713109 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -22.378 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: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -434.085158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.085158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.085158 (E_RNA) where: Base-Base interactions energy: -264.567 where: short stacking energy: -111.801 Base-Backbone interact. energy: 1.170 local terms energy: -170.687616 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -242.350762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.350762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.350762 (E_RNA) where: Base-Base interactions energy: -101.310 where: short stacking energy: -63.410 Base-Backbone interact. energy: 0.951 local terms energy: -141.991513 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -15.963 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: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -210.361911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.361911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.361911 (E_RNA) where: Base-Base interactions energy: -70.414 where: short stacking energy: -55.328 Base-Backbone interact. energy: 0.829 local terms energy: -140.776239 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -254.299094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.299094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.299094 (E_RNA) where: Base-Base interactions energy: -135.268 where: short stacking energy: -84.531 Base-Backbone interact. energy: 3.204 local terms energy: -122.234820 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -796.341208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.341208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.341208 (E_RNA) where: Base-Base interactions energy: -550.984 where: short stacking energy: -241.611 Base-Backbone interact. energy: -0.735 local terms energy: -244.621858 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -70.444 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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -748.666224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.666224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.666224 (E_RNA) where: Base-Base interactions energy: -500.275 where: short stacking energy: -248.819 Base-Backbone interact. energy: -0.079 local terms energy: -248.312748 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -71.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -705.249469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.249469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.249469 (E_RNA) where: Base-Base interactions energy: -480.004 where: short stacking energy: -214.471 Base-Backbone interact. energy: 1.184 local terms energy: -226.429908 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -62.131 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: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -568.344262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.344262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.344262 (E_RNA) where: Base-Base interactions energy: -365.267 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.748 local terms energy: -202.329964 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -538.734967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.734967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.734967 (E_RNA) where: Base-Base interactions energy: -338.612 where: short stacking energy: -159.188 Base-Backbone interact. energy: 2.207 local terms energy: -202.329364 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -397.101191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.101191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.101191 (E_RNA) where: Base-Base interactions energy: -234.541 where: short stacking energy: -119.859 Base-Backbone interact. energy: 0.620 local terms energy: -163.180157 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -17.705 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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -435.548191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.548191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.548191 (E_RNA) where: Base-Base interactions energy: -265.605 where: short stacking energy: -137.906 Base-Backbone interact. energy: -0.356 local terms energy: -169.587054 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -270.278452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.278452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.278452 (E_RNA) where: Base-Base interactions energy: -145.552 where: short stacking energy: -79.169 Base-Backbone interact. energy: 0.649 local terms energy: -125.375794 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -5.356 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: 163 Temperature: 1.300000 Total energy: -209.394436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.394436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.394436 (E_RNA) where: Base-Base interactions energy: -81.843 where: short stacking energy: -75.392 Base-Backbone interact. energy: -0.502 local terms energy: -127.050131 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -249.302367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.302367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.302367 (E_RNA) where: Base-Base interactions energy: -130.736 where: short stacking energy: -62.329 Base-Backbone interact. energy: -1.171 local terms energy: -117.395011 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: 5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -803.042045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.042045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.042045 (E_RNA) where: Base-Base interactions energy: -550.761 where: short stacking energy: -240.306 Base-Backbone interact. energy: -0.399 local terms energy: -251.882338 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -76.392 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -739.977143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.977143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.977143 (E_RNA) where: Base-Base interactions energy: -487.868 where: short stacking energy: -243.869 Base-Backbone interact. energy: -0.630 local terms energy: -251.478739 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -75.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -744.578317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.578317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.578317 (E_RNA) where: Base-Base interactions energy: -501.671 where: short stacking energy: -229.383 Base-Backbone interact. energy: -1.392 local terms energy: -241.515949 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -69.023 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -564.343045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.343045 (E_RNA) where: Base-Base interactions energy: -361.747 where: short stacking energy: -163.048 Base-Backbone interact. energy: -1.399 local terms energy: -201.197408 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -544.851579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.851579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.851579 (E_RNA) where: Base-Base interactions energy: -331.525 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.762 local terms energy: -212.564214 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -47.828 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: 164 Temperature: 1.150000 Total energy: -443.791327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.791327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.791327 (E_RNA) where: Base-Base interactions energy: -264.495 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.735 local terms energy: -178.560933 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -41.441 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: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -453.693876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.693876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.693876 (E_RNA) where: Base-Base interactions energy: -274.731 where: short stacking energy: -135.739 Base-Backbone interact. energy: 1.033 local terms energy: -179.996646 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -267.984531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.984531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.984531 (E_RNA) where: Base-Base interactions energy: -126.166 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.535 local terms energy: -141.284108 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -26.536 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -321.079216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.079216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.079216 (E_RNA) where: Base-Base interactions energy: -186.556 where: short stacking energy: -97.068 Base-Backbone interact. energy: 0.551 local terms energy: -135.074203 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -214.128302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.128302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.128302 (E_RNA) where: Base-Base interactions energy: -82.322 where: short stacking energy: -75.308 Base-Backbone interact. energy: 0.970 local terms energy: -132.776424 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -19.410 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: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -807.773540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.773540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.773540 (E_RNA) where: Base-Base interactions energy: -564.035 where: short stacking energy: -251.784 Base-Backbone interact. energy: -0.548 local terms energy: -243.191117 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -67.652 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: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -721.864495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.864495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.864495 (E_RNA) where: Base-Base interactions energy: -478.092 where: short stacking energy: -231.100 Base-Backbone interact. energy: 2.291 local terms energy: -246.063117 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -74.222 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -731.459696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.459696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.459696 (E_RNA) where: Base-Base interactions energy: -495.647 where: short stacking energy: -225.309 Base-Backbone interact. energy: -0.735 local terms energy: -235.077708 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -67.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -564.101555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.101555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.101555 (E_RNA) where: Base-Base interactions energy: -353.332 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.749 local terms energy: -210.020971 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -570.944322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.944322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944322 (E_RNA) where: Base-Base interactions energy: -374.281 where: short stacking energy: -174.597 Base-Backbone interact. energy: -0.852 local terms energy: -195.811215 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -455.009896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.009896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.009896 (E_RNA) where: Base-Base interactions energy: -269.701 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.408 local terms energy: -184.900356 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -19.375 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -443.800943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.800943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.800943 (E_RNA) where: Base-Base interactions energy: -274.498 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.182 local terms energy: -169.120534 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -328.693227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.693227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.693227 (E_RNA) where: Base-Base interactions energy: -186.438 where: short stacking energy: -111.427 Base-Backbone interact. energy: 1.420 local terms energy: -143.675583 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -46.635 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -310.498336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.498336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.498336 (E_RNA) where: Base-Base interactions energy: -171.966 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.621 local terms energy: -137.910975 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -16.507 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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -199.723339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.723339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.723339 (E_RNA) where: Base-Base interactions energy: -70.152 where: short stacking energy: -57.497 Base-Backbone interact. energy: -1.371 local terms energy: -128.200148 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: 3.345 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -789.089395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.089395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.089395 (E_RNA) where: Base-Base interactions energy: -544.997 where: short stacking energy: -238.037 Base-Backbone interact. energy: -1.318 local terms energy: -242.773724 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -67.144 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -742.887703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.887703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.887703 (E_RNA) where: Base-Base interactions energy: -491.106 where: short stacking energy: -233.720 Base-Backbone interact. energy: -1.374 local terms energy: -250.407307 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -76.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -719.939979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.939979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.939979 (E_RNA) where: Base-Base interactions energy: -489.966 where: short stacking energy: -212.896 Base-Backbone interact. energy: -0.833 local terms energy: -229.141633 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -610.605702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.605702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.605702 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -194.096 Base-Backbone interact. energy: -0.295 local terms energy: -191.223452 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -573.338494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.338494 (E_RNA) where: Base-Base interactions energy: -376.588 where: short stacking energy: -179.756 Base-Backbone interact. energy: 1.171 local terms energy: -197.921902 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -42.511 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: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -455.769757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.769757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.769757 (E_RNA) where: Base-Base interactions energy: -266.716 where: short stacking energy: -138.661 Base-Backbone interact. energy: -1.085 local terms energy: -187.969234 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -424.165985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.165985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.165985 (E_RNA) where: Base-Base interactions energy: -254.523 where: short stacking energy: -126.030 Base-Backbone interact. energy: -1.373 local terms energy: -168.269375 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -33.901 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: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -327.371541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.371541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.371541 (E_RNA) where: Base-Base interactions energy: -184.025 where: short stacking energy: -93.642 Base-Backbone interact. energy: 0.605 local terms energy: -143.950892 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -20.209 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: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -288.786433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.786433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.786433 (E_RNA) where: Base-Base interactions energy: -150.265 where: short stacking energy: -88.442 Base-Backbone interact. energy: -0.771 local terms energy: -137.750881 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -7.041 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: 166 Temperature: 1.350000 Total energy: -196.660819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.660819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.660819 (E_RNA) where: Base-Base interactions energy: -64.476 where: short stacking energy: -56.853 Base-Backbone interact. energy: 0.307 local terms energy: -132.492099 where: bonds (distance) C4'-P energy: -34.507 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: 0.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -784.036946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.036946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.036946 (E_RNA) where: Base-Base interactions energy: -550.820 where: short stacking energy: -238.751 Base-Backbone interact. energy: -1.135 local terms energy: -232.082446 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -729.122198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.122198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.122198 (E_RNA) where: Base-Base interactions energy: -475.785 where: short stacking energy: -227.491 Base-Backbone interact. energy: -0.417 local terms energy: -252.919757 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -50.528 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -73.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -723.841592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.841592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.841592 (E_RNA) where: Base-Base interactions energy: -507.430 where: short stacking energy: -217.079 Base-Backbone interact. energy: -0.467 local terms energy: -215.944443 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -561.688657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.688657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.688657 (E_RNA) where: Base-Base interactions energy: -351.694 where: short stacking energy: -179.693 Base-Backbone interact. energy: 0.228 local terms energy: -210.222725 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -555.634215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.634215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.634215 (E_RNA) where: Base-Base interactions energy: -362.439 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.478 local terms energy: -192.717256 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -508.557399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.557399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.557399 (E_RNA) where: Base-Base interactions energy: -308.530 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.191 local terms energy: -199.837207 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -391.471018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.471018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.471018 (E_RNA) where: Base-Base interactions energy: -234.684 where: short stacking energy: -125.612 Base-Backbone interact. energy: 3.022 local terms energy: -159.809770 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -332.838091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.838091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.838091 (E_RNA) where: Base-Base interactions energy: -177.161 where: short stacking energy: -91.024 Base-Backbone interact. energy: -0.018 local terms energy: -155.659179 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -12.765 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: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -286.332507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.332507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.332507 (E_RNA) where: Base-Base interactions energy: -149.268 where: short stacking energy: -86.527 Base-Backbone interact. energy: -1.635 local terms energy: -135.429831 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -215.446919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.446919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.446919 (E_RNA) where: Base-Base interactions energy: -76.336 where: short stacking energy: -51.196 Base-Backbone interact. energy: -0.764 local terms energy: -138.346396 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -791.026530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.026530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.026530 (E_RNA) where: Base-Base interactions energy: -550.045 where: short stacking energy: -241.881 Base-Backbone interact. energy: -1.337 local terms energy: -239.644821 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -65.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -739.573604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.573604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.573604 (E_RNA) where: Base-Base interactions energy: -487.394 where: short stacking energy: -233.062 Base-Backbone interact. energy: 2.338 local terms energy: -254.517883 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -71.188 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: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -722.142727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.142727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.142727 (E_RNA) where: Base-Base interactions energy: -481.328 where: short stacking energy: -213.984 Base-Backbone interact. energy: 2.450 local terms energy: -243.264830 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -606.312015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.312015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312015 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -192.601 Base-Backbone interact. energy: -0.512 local terms energy: -190.241820 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.492 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: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -531.432915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.432915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.432915 (E_RNA) where: Base-Base interactions energy: -336.511 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.587 local terms energy: -194.334878 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -46.587 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: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -540.109391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.109391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.109391 (E_RNA) where: Base-Base interactions energy: -363.094 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.410 local terms energy: -176.604977 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -408.381645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.381645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.381645 (E_RNA) where: Base-Base interactions energy: -243.847 where: short stacking energy: -117.921 Base-Backbone interact. energy: -1.183 local terms energy: -163.352347 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -23.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -331.862960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.862960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.862960 (E_RNA) where: Base-Base interactions energy: -172.746 where: short stacking energy: -108.891 Base-Backbone interact. energy: 1.519 local terms energy: -160.635391 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -285.755503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.755503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.755503 (E_RNA) where: Base-Base interactions energy: -155.658 where: short stacking energy: -94.082 Base-Backbone interact. energy: -0.177 local terms energy: -129.920557 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -212.574787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.574787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.574787 (E_RNA) where: Base-Base interactions energy: -85.176 where: short stacking energy: -68.484 Base-Backbone interact. energy: -1.545 local terms energy: -125.854041 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -11.365 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -789.964790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.964790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.964790 (E_RNA) where: Base-Base interactions energy: -538.940 where: short stacking energy: -245.392 Base-Backbone interact. energy: -0.892 local terms energy: -250.132541 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -69.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -734.732136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.732136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.732136 (E_RNA) where: Base-Base interactions energy: -486.092 where: short stacking energy: -217.327 Base-Backbone interact. energy: 0.896 local terms energy: -249.536529 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -686.459006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.459006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.459006 (E_RNA) where: Base-Base interactions energy: -459.731 where: short stacking energy: -212.982 Base-Backbone interact. energy: -0.530 local terms energy: -226.198730 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -60.947 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: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -653.198116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.198116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.198116 (E_RNA) where: Base-Base interactions energy: -435.189 where: short stacking energy: -201.352 Base-Backbone interact. energy: -1.745 local terms energy: -216.264400 where: bonds (distance) C4'-P energy: -40.302 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -546.906814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.906814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.906814 (E_RNA) where: Base-Base interactions energy: -349.675 where: short stacking energy: -179.110 Base-Backbone interact. energy: 2.622 local terms energy: -199.853985 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -45.931 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: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -512.828897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.828897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.828897 (E_RNA) where: Base-Base interactions energy: -330.752 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.700 local terms energy: -181.376422 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -42.693 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: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -387.169545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.169545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.169545 (E_RNA) where: Base-Base interactions energy: -237.661 where: short stacking energy: -133.332 Base-Backbone interact. energy: -0.566 local terms energy: -148.942649 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -305.129789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.129789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.129789 (E_RNA) where: Base-Base interactions energy: -156.410 where: short stacking energy: -99.170 Base-Backbone interact. energy: -0.703 local terms energy: -148.016884 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -310.056955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.056955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.056955 (E_RNA) where: Base-Base interactions energy: -166.302 where: short stacking energy: -91.275 Base-Backbone interact. energy: -2.836 local terms energy: -140.918975 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -192.888329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.888329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.888329 (E_RNA) where: Base-Base interactions energy: -65.683 where: short stacking energy: -47.398 Base-Backbone interact. energy: -3.154 local terms energy: -124.050431 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: 2.594 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: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -773.427626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.427626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.427626 (E_RNA) where: Base-Base interactions energy: -532.626 where: short stacking energy: -231.024 Base-Backbone interact. energy: -0.382 local terms energy: -240.419652 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -740.396566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.396566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.396566 (E_RNA) where: Base-Base interactions energy: -490.458 where: short stacking energy: -236.954 Base-Backbone interact. energy: -0.391 local terms energy: -249.547555 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -75.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -720.536520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.536520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.536520 (E_RNA) where: Base-Base interactions energy: -489.132 where: short stacking energy: -223.869 Base-Backbone interact. energy: -0.824 local terms energy: -230.580276 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -643.037140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.037140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.037140 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -182.072 Base-Backbone interact. energy: 1.262 local terms energy: -232.531468 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -59.720 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -556.909335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.909335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.909335 (E_RNA) where: Base-Base interactions energy: -368.788 where: short stacking energy: -174.546 Base-Backbone interact. energy: 0.532 local terms energy: -188.652672 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -512.508668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.508668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.508668 (E_RNA) where: Base-Base interactions energy: -314.308 where: short stacking energy: -156.368 Base-Backbone interact. energy: -1.664 local terms energy: -196.537005 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -42.539 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: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -414.608828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.608828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.608828 (E_RNA) where: Base-Base interactions energy: -247.510 where: short stacking energy: -130.284 Base-Backbone interact. energy: 1.586 local terms energy: -168.685154 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -289.641558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.641558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.641558 (E_RNA) where: Base-Base interactions energy: -141.617 where: short stacking energy: -77.588 Base-Backbone interact. energy: -1.446 local terms energy: -146.578488 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -231.126516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.126516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.126516 (E_RNA) where: Base-Base interactions energy: -100.442 where: short stacking energy: -59.016 Base-Backbone interact. energy: -1.003 local terms energy: -129.681779 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: 5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -247.935560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.935560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.935560 (E_RNA) where: Base-Base interactions energy: -112.227 where: short stacking energy: -67.255 Base-Backbone interact. energy: 3.866 local terms energy: -139.575228 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -774.178614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.178614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.178614 (E_RNA) where: Base-Base interactions energy: -529.180 where: short stacking energy: -228.997 Base-Backbone interact. energy: -0.381 local terms energy: -244.617872 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -61.821 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -753.619274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.619274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.619274 (E_RNA) where: Base-Base interactions energy: -500.979 where: short stacking energy: -244.061 Base-Backbone interact. energy: -1.793 local terms energy: -250.847759 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -73.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -720.033388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.033388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.033388 (E_RNA) where: Base-Base interactions energy: -493.017 where: short stacking energy: -227.521 Base-Backbone interact. energy: -0.773 local terms energy: -226.242595 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -68.798 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -617.863969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.863969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.863969 (E_RNA) where: Base-Base interactions energy: -414.099 where: short stacking energy: -169.226 Base-Backbone interact. energy: -1.828 local terms energy: -201.936767 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -45.409 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -514.353519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.353519 (E_RNA) where: Base-Base interactions energy: -331.868 where: short stacking energy: -138.460 Base-Backbone interact. energy: -2.982 local terms energy: -179.504194 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -534.370307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.370307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.370307 (E_RNA) where: Base-Base interactions energy: -342.003 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.262 local terms energy: -192.105394 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -48.172 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -43.760 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -402.446568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.446568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.446568 (E_RNA) where: Base-Base interactions energy: -231.707 where: short stacking energy: -102.322 Base-Backbone interact. energy: 1.093 local terms energy: -171.832595 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -22.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -298.285531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.285531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.285531 (E_RNA) where: Base-Base interactions energy: -163.132 where: short stacking energy: -87.457 Base-Backbone interact. energy: 1.037 local terms energy: -136.191208 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -13.036 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: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -222.985869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.985869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.985869 (E_RNA) where: Base-Base interactions energy: -81.806 where: short stacking energy: -61.389 Base-Backbone interact. energy: 0.302 local terms energy: -141.481619 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: 0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -205.801078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.801078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.801078 (E_RNA) where: Base-Base interactions energy: -65.585 where: short stacking energy: -57.525 Base-Backbone interact. energy: 1.146 local terms energy: -141.362110 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -1.188 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: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -774.942683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.942683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.942683 (E_RNA) where: Base-Base interactions energy: -537.392 where: short stacking energy: -242.549 Base-Backbone interact. energy: -0.132 local terms energy: -237.418370 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -751.392974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.392974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.392974 (E_RNA) where: Base-Base interactions energy: -506.441 where: short stacking energy: -241.508 Base-Backbone interact. energy: -0.081 local terms energy: -244.871168 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -74.547 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: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -712.439697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.439697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.439697 (E_RNA) where: Base-Base interactions energy: -480.440 where: short stacking energy: -206.747 Base-Backbone interact. energy: -0.251 local terms energy: -231.749277 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -60.705 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: 172 Temperature: 1.050000 Total energy: -614.082897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.082897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.082897 (E_RNA) where: Base-Base interactions energy: -384.631 where: short stacking energy: -180.336 Base-Backbone interact. energy: -1.253 local terms energy: -228.198774 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -47.936 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -545.190050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.190050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.190050 (E_RNA) where: Base-Base interactions energy: -355.573 where: short stacking energy: -151.997 Base-Backbone interact. energy: -1.216 local terms energy: -188.400294 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -36.111 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: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -536.649088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.649088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.649088 (E_RNA) where: Base-Base interactions energy: -346.052 where: short stacking energy: -171.173 Base-Backbone interact. energy: -1.211 local terms energy: -189.386776 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -25.056 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: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -393.824483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.824483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.824483 (E_RNA) where: Base-Base interactions energy: -220.877 where: short stacking energy: -101.146 Base-Backbone interact. energy: 2.547 local terms energy: -175.495159 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -339.078457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.078457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.078457 (E_RNA) where: Base-Base interactions energy: -178.718 where: short stacking energy: -97.376 Base-Backbone interact. energy: 1.694 local terms energy: -162.054202 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -17.960 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: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -205.016809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.016809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.016809 (E_RNA) where: Base-Base interactions energy: -62.067 where: short stacking energy: -54.669 Base-Backbone interact. energy: -0.534 local terms energy: -142.415985 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -203.573001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.573001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.573001 (E_RNA) where: Base-Base interactions energy: -81.838 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.492 local terms energy: -121.242980 where: bonds (distance) C4'-P energy: -39.684 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: 3.717 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: 173 Temperature: 0.900000 Total energy: -781.534083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.534083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.534083 (E_RNA) where: Base-Base interactions energy: -537.529 where: short stacking energy: -237.181 Base-Backbone interact. energy: -1.015 local terms energy: -242.989737 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -71.030 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: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -745.308442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.308442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.308442 (E_RNA) where: Base-Base interactions energy: -504.332 where: short stacking energy: -238.657 Base-Backbone interact. energy: 0.502 local terms energy: -241.477835 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -50.865 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -715.900582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.900582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.900582 (E_RNA) where: Base-Base interactions energy: -480.919 where: short stacking energy: -219.488 Base-Backbone interact. energy: -0.249 local terms energy: -234.733197 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -72.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -618.972094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.972094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.972094 (E_RNA) where: Base-Base interactions energy: -399.315 where: short stacking energy: -187.091 Base-Backbone interact. energy: -1.683 local terms energy: -217.974100 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -544.327468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.327468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.327468 (E_RNA) where: Base-Base interactions energy: -340.806 where: short stacking energy: -152.431 Base-Backbone interact. energy: 0.324 local terms energy: -203.846097 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -530.881983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.881983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.881983 (E_RNA) where: Base-Base interactions energy: -332.498 where: short stacking energy: -152.952 Base-Backbone interact. energy: 1.433 local terms energy: -199.817699 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -400.978384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.978384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.978384 (E_RNA) where: Base-Base interactions energy: -221.970 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.648 local terms energy: -178.360467 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -38.975 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -329.895377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.895377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.895377 (E_RNA) where: Base-Base interactions energy: -177.775 where: short stacking energy: -96.329 Base-Backbone interact. energy: -0.663 local terms energy: -151.457293 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -217.851802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.851802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.851802 (E_RNA) where: Base-Base interactions energy: -87.049 where: short stacking energy: -67.629 Base-Backbone interact. energy: 3.730 local terms energy: -134.532723 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: 5.253 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: 173 Temperature: 1.350000 Total energy: -199.673300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.673300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.673300 (E_RNA) where: Base-Base interactions energy: -64.000 where: short stacking energy: -58.351 Base-Backbone interact. energy: -0.032 local terms energy: -135.641119 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: 1.133 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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -780.126930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.126930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.126930 (E_RNA) where: Base-Base interactions energy: -542.012 where: short stacking energy: -243.330 Base-Backbone interact. energy: -0.238 local terms energy: -237.876791 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -73.259 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: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -733.347832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.347832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.347832 (E_RNA) where: Base-Base interactions energy: -495.155 where: short stacking energy: -230.365 Base-Backbone interact. energy: -0.173 local terms energy: -238.019604 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -64.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -729.630860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.630860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.630860 (E_RNA) where: Base-Base interactions energy: -491.158 where: short stacking energy: -231.635 Base-Backbone interact. energy: 0.141 local terms energy: -238.613911 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -71.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -623.063178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.063178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.063178 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -187.353 Base-Backbone interact. energy: 0.118 local terms energy: -217.495155 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -574.271206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271206 (E_RNA) where: Base-Base interactions energy: -377.318 where: short stacking energy: -190.023 Base-Backbone interact. energy: -0.264 local terms energy: -196.689283 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -546.436347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.436347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.436347 (E_RNA) where: Base-Base interactions energy: -359.874 where: short stacking energy: -160.517 Base-Backbone interact. energy: -2.328 local terms energy: -184.234762 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -408.286389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.286389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.286389 (E_RNA) where: Base-Base interactions energy: -236.507 where: short stacking energy: -120.942 Base-Backbone interact. energy: 1.078 local terms energy: -172.857443 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -27.687 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: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -364.344785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.344785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.344785 (E_RNA) where: Base-Base interactions energy: -202.875 where: short stacking energy: -98.403 Base-Backbone interact. energy: -1.061 local terms energy: -160.408153 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -223.584331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.584331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.584331 (E_RNA) where: Base-Base interactions energy: -81.372 where: short stacking energy: -65.095 Base-Backbone interact. energy: -1.570 local terms energy: -140.642452 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -8.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -196.887806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.887806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.887806 (E_RNA) where: Base-Base interactions energy: -62.252 where: short stacking energy: -54.259 Base-Backbone interact. energy: -0.530 local terms energy: -134.106231 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: 2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -788.566401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.566401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.566401 (E_RNA) where: Base-Base interactions energy: -530.361 where: short stacking energy: -248.544 Base-Backbone interact. energy: -0.270 local terms energy: -257.935470 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -745.037583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.037583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.037583 (E_RNA) where: Base-Base interactions energy: -489.286 where: short stacking energy: -241.629 Base-Backbone interact. energy: -0.052 local terms energy: -255.699708 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -725.771717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.771717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.771717 (E_RNA) where: Base-Base interactions energy: -493.898 where: short stacking energy: -215.076 Base-Backbone interact. energy: -0.201 local terms energy: -231.672665 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -68.559 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -591.801964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.801964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.801964 (E_RNA) where: Base-Base interactions energy: -393.363 where: short stacking energy: -175.913 Base-Backbone interact. energy: 5.892 local terms energy: -204.330463 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -585.260766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.260766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260766 (E_RNA) where: Base-Base interactions energy: -405.321 where: short stacking energy: -165.376 Base-Backbone interact. energy: -1.686 local terms energy: -178.253826 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -531.188595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.188595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.188595 (E_RNA) where: Base-Base interactions energy: -328.774 where: short stacking energy: -148.189 Base-Backbone interact. energy: -0.698 local terms energy: -201.716597 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -37.900 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: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -392.222450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.222450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.222450 (E_RNA) where: Base-Base interactions energy: -236.742 where: short stacking energy: -122.012 Base-Backbone interact. energy: 1.945 local terms energy: -157.424938 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -385.517210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.517210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.517210 (E_RNA) where: Base-Base interactions energy: -233.173 where: short stacking energy: -99.165 Base-Backbone interact. energy: -1.001 local terms energy: -151.344063 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -208.814848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.814848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.814848 (E_RNA) where: Base-Base interactions energy: -75.881 where: short stacking energy: -57.875 Base-Backbone interact. energy: 2.978 local terms energy: -135.912543 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: 4.756 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: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -204.703866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.703866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.703866 (E_RNA) where: Base-Base interactions energy: -66.706 where: short stacking energy: -56.313 Base-Backbone interact. energy: 0.404 local terms energy: -138.402250 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: 0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -763.176466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.176466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.176466 (E_RNA) where: Base-Base interactions energy: -516.175 where: short stacking energy: -232.540 Base-Backbone interact. energy: -1.112 local terms energy: -245.889396 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -45.230 flat angles C4'-P-C4' energy: -54.622 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -68.166 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: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -747.993396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.993396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.993396 (E_RNA) where: Base-Base interactions energy: -499.923 where: short stacking energy: -230.277 Base-Backbone interact. energy: -1.670 local terms energy: -246.400585 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -72.325 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -705.433060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.433060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.433060 (E_RNA) where: Base-Base interactions energy: -468.417 where: short stacking energy: -215.731 Base-Backbone interact. energy: 0.337 local terms energy: -237.353434 where: bonds (distance) C4'-P energy: -45.221 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -562.857844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.857844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.857844 (E_RNA) where: Base-Base interactions energy: -348.049 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.735 local terms energy: -214.074222 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -44.288 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -541.124048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.124048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.124048 (E_RNA) where: Base-Base interactions energy: -350.151 where: short stacking energy: -147.477 Base-Backbone interact. energy: 0.692 local terms energy: -191.665229 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -503.294298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.294298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.294298 (E_RNA) where: Base-Base interactions energy: -329.802 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.494 local terms energy: -172.997974 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -20.025 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: 176 Temperature: 1.200000 Total energy: -366.256973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.256973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.256973 (E_RNA) where: Base-Base interactions energy: -198.952 where: short stacking energy: -114.986 Base-Backbone interact. energy: 2.288 local terms energy: -169.592438 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -380.587670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.587670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.587670 (E_RNA) where: Base-Base interactions energy: -211.573 where: short stacking energy: -123.254 Base-Backbone interact. energy: -0.570 local terms energy: -168.444522 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -20.204 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: 176 Temperature: 1.300000 Total energy: -205.781723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.781723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.781723 (E_RNA) where: Base-Base interactions energy: -76.012 where: short stacking energy: -46.360 Base-Backbone interact. energy: -0.402 local terms energy: -129.367430 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: 7.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -185.577616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.577616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.577616 (E_RNA) where: Base-Base interactions energy: -57.535 where: short stacking energy: -47.533 Base-Backbone interact. energy: -1.260 local terms energy: -126.782690 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -773.569556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.569556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.569556 (E_RNA) where: Base-Base interactions energy: -533.665 where: short stacking energy: -247.885 Base-Backbone interact. energy: 2.204 local terms energy: -242.108020 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -71.164 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -736.041832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.041832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.041832 (E_RNA) where: Base-Base interactions energy: -496.823 where: short stacking energy: -235.122 Base-Backbone interact. energy: 0.564 local terms energy: -239.782049 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -71.257 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: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -716.600648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.600648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.600648 (E_RNA) where: Base-Base interactions energy: -483.507 where: short stacking energy: -226.679 Base-Backbone interact. energy: 0.204 local terms energy: -233.297462 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -576.837428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.837428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.837428 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -178.169 Base-Backbone interact. energy: -0.270 local terms energy: -204.406973 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -48.744 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -570.485888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.485888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.485888 (E_RNA) where: Base-Base interactions energy: -366.619 where: short stacking energy: -176.587 Base-Backbone interact. energy: -0.458 local terms energy: -203.408551 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -517.844077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.844077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.844077 (E_RNA) where: Base-Base interactions energy: -336.034 where: short stacking energy: -140.503 Base-Backbone interact. energy: -0.410 local terms energy: -181.400009 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -35.069 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: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -367.825748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.825748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.825748 (E_RNA) where: Base-Base interactions energy: -182.501 where: short stacking energy: -114.628 Base-Backbone interact. energy: 0.563 local terms energy: -185.888049 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -376.015730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.015730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.015730 (E_RNA) where: Base-Base interactions energy: -228.222 where: short stacking energy: -103.780 Base-Backbone interact. energy: 0.214 local terms energy: -148.007931 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -219.927674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.927674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.927674 (E_RNA) where: Base-Base interactions energy: -86.857 where: short stacking energy: -70.022 Base-Backbone interact. energy: 0.572 local terms energy: -133.642893 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -205.162093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.162093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.162093 (E_RNA) where: Base-Base interactions energy: -78.178 where: short stacking energy: -69.983 Base-Backbone interact. energy: -0.165 local terms energy: -126.818486 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -765.017326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.017326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.017326 (E_RNA) where: Base-Base interactions energy: -524.959 where: short stacking energy: -248.745 Base-Backbone interact. energy: -1.126 local terms energy: -238.932608 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -70.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -757.278292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.278292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.278292 (E_RNA) where: Base-Base interactions energy: -503.086 where: short stacking energy: -241.572 Base-Backbone interact. energy: -0.103 local terms energy: -254.089875 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -75.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -727.372373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.372373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.372373 (E_RNA) where: Base-Base interactions energy: -498.031 where: short stacking energy: -210.162 Base-Backbone interact. energy: -0.596 local terms energy: -228.745496 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -69.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -571.327821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.327821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.327821 (E_RNA) where: Base-Base interactions energy: -369.853 where: short stacking energy: -172.597 Base-Backbone interact. energy: -0.248 local terms energy: -201.226367 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -604.463784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.463784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.463784 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -188.353 Base-Backbone interact. energy: -0.498 local terms energy: -199.394392 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -46.465 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -548.712825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.712825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.712825 (E_RNA) where: Base-Base interactions energy: -353.629 where: short stacking energy: -154.604 Base-Backbone interact. energy: -1.150 local terms energy: -193.934452 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -39.836 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -444.631973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.631973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.631973 (E_RNA) where: Base-Base interactions energy: -273.131 where: short stacking energy: -130.298 Base-Backbone interact. energy: 0.949 local terms energy: -172.450125 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -23.139 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: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -326.205449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.205449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.205449 (E_RNA) where: Base-Base interactions energy: -177.444 where: short stacking energy: -95.934 Base-Backbone interact. energy: 0.148 local terms energy: -148.909572 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -21.359 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: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -209.173977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.173977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.173977 (E_RNA) where: Base-Base interactions energy: -68.445 where: short stacking energy: -62.256 Base-Backbone interact. energy: -0.053 local terms energy: -140.676789 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -192.252895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.252895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.252895 (E_RNA) where: Base-Base interactions energy: -68.329 where: short stacking energy: -57.809 Base-Backbone interact. energy: -0.614 local terms energy: -123.309415 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -39.215 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: 4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -752.078159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.078159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.078159 (E_RNA) where: Base-Base interactions energy: -504.867 where: short stacking energy: -234.563 Base-Backbone interact. energy: -0.468 local terms energy: -246.743121 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -741.701308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.701308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.701308 (E_RNA) where: Base-Base interactions energy: -486.381 where: short stacking energy: -242.315 Base-Backbone interact. energy: -0.156 local terms energy: -255.164303 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -80.289 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -698.508967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.508967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.508967 (E_RNA) where: Base-Base interactions energy: -467.774 where: short stacking energy: -209.263 Base-Backbone interact. energy: -0.674 local terms energy: -230.060152 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -613.187855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.187855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.187855 (E_RNA) where: Base-Base interactions energy: -385.602 where: short stacking energy: -196.175 Base-Backbone interact. energy: -0.056 local terms energy: -227.529360 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -59.127 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: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -588.003028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.003028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.003028 (E_RNA) where: Base-Base interactions energy: -364.277 where: short stacking energy: -182.663 Base-Backbone interact. energy: -0.179 local terms energy: -223.547068 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -582.293433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.293433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293433 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -164.304 Base-Backbone interact. energy: -1.720 local terms energy: -201.091119 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -424.647574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.647574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.647574 (E_RNA) where: Base-Base interactions energy: -264.614 where: short stacking energy: -125.143 Base-Backbone interact. energy: -1.588 local terms energy: -158.444978 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -15.601 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: 179 Temperature: 1.250000 Total energy: -335.994357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.994357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.994357 (E_RNA) where: Base-Base interactions energy: -176.172 where: short stacking energy: -92.950 Base-Backbone interact. energy: -0.207 local terms energy: -159.615274 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -201.263312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.263312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.263312 (E_RNA) where: Base-Base interactions energy: -74.267 where: short stacking energy: -61.582 Base-Backbone interact. energy: 1.102 local terms energy: -128.098430 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: 7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -209.152301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.152301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.152301 (E_RNA) where: Base-Base interactions energy: -76.075 where: short stacking energy: -69.348 Base-Backbone interact. energy: 0.355 local terms energy: -133.431671 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: 0.777 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: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -751.482753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.482753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.482753 (E_RNA) where: Base-Base interactions energy: -513.883 where: short stacking energy: -237.756 Base-Backbone interact. energy: -0.378 local terms energy: -237.221794 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -77.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -733.992723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.992723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.992723 (E_RNA) where: Base-Base interactions energy: -494.807 where: short stacking energy: -225.280 Base-Backbone interact. energy: -1.090 local terms energy: -238.095863 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -74.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -733.441314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.441314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.441314 (E_RNA) where: Base-Base interactions energy: -484.624 where: short stacking energy: -216.441 Base-Backbone interact. energy: -0.316 local terms energy: -248.501933 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -48.669 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -63.570 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -591.698950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.698950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.698950 (E_RNA) where: Base-Base interactions energy: -375.562 where: short stacking energy: -181.768 Base-Backbone interact. energy: -1.501 local terms energy: -214.635852 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -563.324494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.324494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.324494 (E_RNA) where: Base-Base interactions energy: -343.977 where: short stacking energy: -166.461 Base-Backbone interact. energy: -0.328 local terms energy: -219.020171 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -526.549344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.549344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.549344 (E_RNA) where: Base-Base interactions energy: -345.566 where: short stacking energy: -165.038 Base-Backbone interact. energy: -1.712 local terms energy: -179.270566 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -464.049240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.049240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.049240 (E_RNA) where: Base-Base interactions energy: -282.071 where: short stacking energy: -129.552 Base-Backbone interact. energy: -0.854 local terms energy: -181.123682 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -344.337967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.337967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.337967 (E_RNA) where: Base-Base interactions energy: -181.740 where: short stacking energy: -92.583 Base-Backbone interact. energy: -2.615 local terms energy: -159.983473 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -211.371944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.371944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.371944 (E_RNA) where: Base-Base interactions energy: -84.462 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.538 local terms energy: -126.372494 where: bonds (distance) C4'-P energy: -35.552 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -192.510784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.510784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.510784 (E_RNA) where: Base-Base interactions energy: -74.057 where: short stacking energy: -52.159 Base-Backbone interact. energy: 0.131 local terms energy: -118.585314 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: 7.864 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: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -768.352040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.352040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.352040 (E_RNA) where: Base-Base interactions energy: -518.187 where: short stacking energy: -243.202 Base-Backbone interact. energy: -0.891 local terms energy: -249.273694 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -73.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -748.672843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.672843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.672843 (E_RNA) where: Base-Base interactions energy: -507.113 where: short stacking energy: -214.537 Base-Backbone interact. energy: -0.802 local terms energy: -240.758202 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -62.687 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -716.321954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.321954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.321954 (E_RNA) where: Base-Base interactions energy: -487.254 where: short stacking energy: -225.315 Base-Backbone interact. energy: -0.158 local terms energy: -228.909743 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -65.026 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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -616.957635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.957635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.957635 (E_RNA) where: Base-Base interactions energy: -404.904 where: short stacking energy: -213.626 Base-Backbone interact. energy: -0.450 local terms energy: -211.603465 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -570.131971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.131971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131971 (E_RNA) where: Base-Base interactions energy: -376.373 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.014 local terms energy: -193.745264 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -23.357 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: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -557.659021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.659021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.659021 (E_RNA) where: Base-Base interactions energy: -366.700 where: short stacking energy: -190.938 Base-Backbone interact. energy: -0.470 local terms energy: -190.489359 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -456.462680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.462680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.462680 (E_RNA) where: Base-Base interactions energy: -270.420 where: short stacking energy: -115.860 Base-Backbone interact. energy: -1.489 local terms energy: -184.553715 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -288.734579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.734579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.734579 (E_RNA) where: Base-Base interactions energy: -148.383 where: short stacking energy: -83.148 Base-Backbone interact. energy: 2.064 local terms energy: -142.415479 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -228.016756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.016756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.016756 (E_RNA) where: Base-Base interactions energy: -107.069 where: short stacking energy: -69.857 Base-Backbone interact. energy: -0.082 local terms energy: -120.865645 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: 7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -194.226773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.226773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.226773 (E_RNA) where: Base-Base interactions energy: -61.748 where: short stacking energy: -55.544 Base-Backbone interact. energy: 0.268 local terms energy: -132.746816 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.710 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: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -746.184620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.184620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.184620 (E_RNA) where: Base-Base interactions energy: -518.441 where: short stacking energy: -230.335 Base-Backbone interact. energy: -0.309 local terms energy: -227.434723 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -773.892761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.892761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.892761 (E_RNA) where: Base-Base interactions energy: -536.142 where: short stacking energy: -251.303 Base-Backbone interact. energy: -0.157 local terms energy: -237.593583 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -69.399 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -708.847053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.847053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.847053 (E_RNA) where: Base-Base interactions energy: -463.770 where: short stacking energy: -231.188 Base-Backbone interact. energy: -0.143 local terms energy: -244.934003 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -73.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -614.675786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.675786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.675786 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -193.977 Base-Backbone interact. energy: 0.505 local terms energy: -223.998300 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -57.229 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -562.419072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.419072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.419072 (E_RNA) where: Base-Base interactions energy: -366.359 where: short stacking energy: -173.273 Base-Backbone interact. energy: -0.588 local terms energy: -195.471677 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -21.507 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -535.015105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.015105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.015105 (E_RNA) where: Base-Base interactions energy: -338.370 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.865 local terms energy: -195.779674 where: bonds (distance) C4'-P energy: -42.123 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -411.004648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.004648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.004648 (E_RNA) where: Base-Base interactions energy: -255.391 where: short stacking energy: -114.734 Base-Backbone interact. energy: 0.023 local terms energy: -155.637126 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -327.707448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.707448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.707448 (E_RNA) where: Base-Base interactions energy: -159.393 where: short stacking energy: -101.563 Base-Backbone interact. energy: -0.654 local terms energy: -167.661003 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -215.427087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.427087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.427087 (E_RNA) where: Base-Base interactions energy: -82.106 where: short stacking energy: -60.524 Base-Backbone interact. energy: -0.061 local terms energy: -133.259881 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -28.698 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -202.502976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.502976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.502976 (E_RNA) where: Base-Base interactions energy: -67.426 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.052 local terms energy: -135.024602 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -0.188 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -754.993615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.993615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.993615 (E_RNA) where: Base-Base interactions energy: -513.309 where: short stacking energy: -224.867 Base-Backbone interact. energy: -1.796 local terms energy: -239.888032 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -66.293 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: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -756.157005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.157005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.157005 (E_RNA) where: Base-Base interactions energy: -508.156 where: short stacking energy: -222.499 Base-Backbone interact. energy: -1.034 local terms energy: -246.967019 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -67.180 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: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -690.333664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.333664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.333664 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -211.672 Base-Backbone interact. energy: 2.115 local terms energy: -254.013057 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -70.440 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: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -614.297220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.297220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.297220 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -183.336 Base-Backbone interact. energy: -1.279 local terms energy: -221.882921 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -58.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -584.755229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755229 (E_RNA) where: Base-Base interactions energy: -361.980 where: short stacking energy: -176.939 Base-Backbone interact. energy: 1.573 local terms energy: -224.347411 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -553.037083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.037083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.037083 (E_RNA) where: Base-Base interactions energy: -376.891 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.378 local terms energy: -175.768507 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -453.457732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.457732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.457732 (E_RNA) where: Base-Base interactions energy: -266.551 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.932 local terms energy: -185.974368 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -340.752143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.752143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.752143 (E_RNA) where: Base-Base interactions energy: -182.460 where: short stacking energy: -99.090 Base-Backbone interact. energy: 0.074 local terms energy: -158.366628 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -30.062 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -194.669072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.669072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.669072 (E_RNA) where: Base-Base interactions energy: -62.615 where: short stacking energy: -50.003 Base-Backbone interact. energy: -0.977 local terms energy: -131.077368 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: 8.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -203.574577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.574577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.574577 (E_RNA) where: Base-Base interactions energy: -80.306 where: short stacking energy: -73.329 Base-Backbone interact. energy: 3.715 local terms energy: -126.983237 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -749.356832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.356832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.356832 (E_RNA) where: Base-Base interactions energy: -505.989 where: short stacking energy: -234.763 Base-Backbone interact. energy: 0.099 local terms energy: -243.467297 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -72.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -747.021924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.021924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.021924 (E_RNA) where: Base-Base interactions energy: -504.693 where: short stacking energy: -236.565 Base-Backbone interact. energy: -0.048 local terms energy: -242.281546 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -69.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -711.026284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.026284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.026284 (E_RNA) where: Base-Base interactions energy: -475.472 where: short stacking energy: -216.514 Base-Backbone interact. energy: -1.334 local terms energy: -234.220419 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -603.262166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.262166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.262166 (E_RNA) where: Base-Base interactions energy: -384.461 where: short stacking energy: -180.529 Base-Backbone interact. energy: -0.699 local terms energy: -218.103058 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -592.423143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.423143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.423143 (E_RNA) where: Base-Base interactions energy: -399.009 where: short stacking energy: -172.234 Base-Backbone interact. energy: 2.608 local terms energy: -196.021424 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -548.885931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.885931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.885931 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.986 local terms energy: -193.303015 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -455.716033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.716033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.716033 (E_RNA) where: Base-Base interactions energy: -280.386 where: short stacking energy: -133.361 Base-Backbone interact. energy: -1.265 local terms energy: -174.064919 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -355.721604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.721604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.721604 (E_RNA) where: Base-Base interactions energy: -191.249 where: short stacking energy: -115.579 Base-Backbone interact. energy: -0.579 local terms energy: -163.893676 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -209.482256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.482256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.482256 (E_RNA) where: Base-Base interactions energy: -75.770 where: short stacking energy: -56.459 Base-Backbone interact. energy: 0.059 local terms energy: -133.771349 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -4.569 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: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -186.332658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.332658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.332658 (E_RNA) where: Base-Base interactions energy: -52.960 where: short stacking energy: -50.150 Base-Backbone interact. energy: -0.983 local terms energy: -132.389964 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: 1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -767.684460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.684460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.684460 (E_RNA) where: Base-Base interactions energy: -524.721 where: short stacking energy: -237.005 Base-Backbone interact. energy: -0.331 local terms energy: -242.632296 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -67.612 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -733.308476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.308476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.308476 (E_RNA) where: Base-Base interactions energy: -487.412 where: short stacking energy: -223.501 Base-Backbone interact. energy: -0.167 local terms energy: -245.729142 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -66.370 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -684.403104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.403104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.403104 (E_RNA) where: Base-Base interactions energy: -446.582 where: short stacking energy: -204.636 Base-Backbone interact. energy: 0.133 local terms energy: -237.954978 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -61.952 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: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -608.986282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.986282 (E_RNA) where: Base-Base interactions energy: -397.044 where: short stacking energy: -189.209 Base-Backbone interact. energy: 0.168 local terms energy: -212.110677 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -567.003256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.003256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.003256 (E_RNA) where: Base-Base interactions energy: -347.296 where: short stacking energy: -177.218 Base-Backbone interact. energy: -0.389 local terms energy: -219.318448 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -542.681060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.681060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.681060 (E_RNA) where: Base-Base interactions energy: -352.557 where: short stacking energy: -162.810 Base-Backbone interact. energy: 0.437 local terms energy: -190.561179 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -35.899 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -437.094416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.094416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.094416 (E_RNA) where: Base-Base interactions energy: -280.153 where: short stacking energy: -137.196 Base-Backbone interact. energy: 0.753 local terms energy: -157.693992 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -347.804457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.804457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.804457 (E_RNA) where: Base-Base interactions energy: -173.342 where: short stacking energy: -107.938 Base-Backbone interact. energy: 0.301 local terms energy: -174.762750 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -222.183022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.183022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.183022 (E_RNA) where: Base-Base interactions energy: -94.451 where: short stacking energy: -74.317 Base-Backbone interact. energy: -1.642 local terms energy: -126.089672 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -226.288422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.288422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.288422 (E_RNA) where: Base-Base interactions energy: -107.453 where: short stacking energy: -81.772 Base-Backbone interact. energy: -0.866 local terms energy: -117.969639 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: 6.899 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: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -762.496269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.496269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.496269 (E_RNA) where: Base-Base interactions energy: -510.642 where: short stacking energy: -230.342 Base-Backbone interact. energy: -0.228 local terms energy: -251.626379 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -66.353 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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -740.506759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.506759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.506759 (E_RNA) where: Base-Base interactions energy: -499.111 where: short stacking energy: -224.934 Base-Backbone interact. energy: -0.207 local terms energy: -241.188738 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -68.137 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: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -697.859636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.859636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.859636 (E_RNA) where: Base-Base interactions energy: -462.149 where: short stacking energy: -213.440 Base-Backbone interact. energy: -0.881 local terms energy: -234.829389 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -623.376904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.376904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.376904 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -176.683 Base-Backbone interact. energy: -0.070 local terms energy: -213.745272 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -56.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -572.088804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.088804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.088804 (E_RNA) where: Base-Base interactions energy: -361.823 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.259 local terms energy: -210.007744 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -527.122971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.122971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.122971 (E_RNA) where: Base-Base interactions energy: -335.510 where: short stacking energy: -161.069 Base-Backbone interact. energy: 1.945 local terms energy: -193.558190 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -38.940 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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -374.682227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.682227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.682227 (E_RNA) where: Base-Base interactions energy: -211.624 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.771 local terms energy: -162.287446 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -12.674 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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -349.686059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.686059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.686059 (E_RNA) where: Base-Base interactions energy: -197.865 where: short stacking energy: -108.222 Base-Backbone interact. energy: 0.954 local terms energy: -152.775183 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -217.974635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.974635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.974635 (E_RNA) where: Base-Base interactions energy: -89.337 where: short stacking energy: -61.988 Base-Backbone interact. energy: -0.745 local terms energy: -127.892523 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -26.664 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: 186 Temperature: 1.350000 Total energy: -202.801343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.801343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.801343 (E_RNA) where: Base-Base interactions energy: -89.870 where: short stacking energy: -60.951 Base-Backbone interact. energy: -1.208 local terms energy: -111.723187 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: 5.750 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -749.275223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.275223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.275223 (E_RNA) where: Base-Base interactions energy: -502.848 where: short stacking energy: -228.733 Base-Backbone interact. energy: -0.494 local terms energy: -245.932812 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -69.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -725.979510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.979510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.979510 (E_RNA) where: Base-Base interactions energy: -489.947 where: short stacking energy: -230.332 Base-Backbone interact. energy: -0.348 local terms energy: -235.684650 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -70.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -709.496056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.496056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.496056 (E_RNA) where: Base-Base interactions energy: -480.219 where: short stacking energy: -215.363 Base-Backbone interact. energy: 1.441 local terms energy: -230.718462 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -612.463469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.463469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.463469 (E_RNA) where: Base-Base interactions energy: -395.273 where: short stacking energy: -188.626 Base-Backbone interact. energy: -0.181 local terms energy: -217.010004 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -50.840 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -52.011 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: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -542.192521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.192521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.192521 (E_RNA) where: Base-Base interactions energy: -329.903 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.704 local terms energy: -211.585448 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -546.588948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.588948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.588948 (E_RNA) where: Base-Base interactions energy: -331.017 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.817 local terms energy: -214.754080 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -381.104675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.104675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.104675 (E_RNA) where: Base-Base interactions energy: -227.057 where: short stacking energy: -111.731 Base-Backbone interact. energy: 0.264 local terms energy: -154.311688 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -11.512 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: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -336.088720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.088720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.088720 (E_RNA) where: Base-Base interactions energy: -183.822 where: short stacking energy: -99.254 Base-Backbone interact. energy: -1.047 local terms energy: -151.220291 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -227.688678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.688678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.688678 (E_RNA) where: Base-Base interactions energy: -98.465 where: short stacking energy: -81.879 Base-Backbone interact. energy: 1.072 local terms energy: -130.295509 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -1.372 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: 187 Temperature: 1.350000 Total energy: -215.566189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.566189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.566189 (E_RNA) where: Base-Base interactions energy: -93.799 where: short stacking energy: -62.486 Base-Backbone interact. energy: -0.109 local terms energy: -121.657932 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: 3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -749.018876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.018876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.018876 (E_RNA) where: Base-Base interactions energy: -506.311 where: short stacking energy: -234.609 Base-Backbone interact. energy: -0.064 local terms energy: -242.644289 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -67.183 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: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -731.783511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.783511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.783511 (E_RNA) where: Base-Base interactions energy: -493.268 where: short stacking energy: -226.083 Base-Backbone interact. energy: -0.232 local terms energy: -238.284447 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -737.642802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.642802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.642802 (E_RNA) where: Base-Base interactions energy: -508.352 where: short stacking energy: -231.330 Base-Backbone interact. energy: -0.701 local terms energy: -228.589739 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -69.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -616.276436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.276436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.276436 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -177.242 Base-Backbone interact. energy: -0.734 local terms energy: -207.554625 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -549.749981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.749981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.749981 (E_RNA) where: Base-Base interactions energy: -326.686 where: short stacking energy: -171.692 Base-Backbone interact. energy: -2.607 local terms energy: -220.457204 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -50.161 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -508.932668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.932668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.932668 (E_RNA) where: Base-Base interactions energy: -310.135 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.230 local terms energy: -198.567662 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -371.799185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.799185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.799185 (E_RNA) where: Base-Base interactions energy: -218.663 where: short stacking energy: -98.115 Base-Backbone interact. energy: 3.294 local terms energy: -156.430469 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -28.405 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -330.959310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.959310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.959310 (E_RNA) where: Base-Base interactions energy: -187.403 where: short stacking energy: -108.028 Base-Backbone interact. energy: -1.214 local terms energy: -142.342273 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -219.388280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.388280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.388280 (E_RNA) where: Base-Base interactions energy: -84.894 where: short stacking energy: -62.803 Base-Backbone interact. energy: 1.441 local terms energy: -135.935557 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -210.027439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.027439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.027439 (E_RNA) where: Base-Base interactions energy: -77.625 where: short stacking energy: -62.977 Base-Backbone interact. energy: 0.342 local terms energy: -132.745262 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -756.798323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.798323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.798323 (E_RNA) where: Base-Base interactions energy: -520.441 where: short stacking energy: -235.733 Base-Backbone interact. energy: 1.463 local terms energy: -237.820439 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -68.387 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: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -753.055164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.055164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.055164 (E_RNA) where: Base-Base interactions energy: -512.368 where: short stacking energy: -235.324 Base-Backbone interact. energy: -0.577 local terms energy: -240.110136 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -74.401 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: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -724.318977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.318977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.318977 (E_RNA) where: Base-Base interactions energy: -495.080 where: short stacking energy: -220.206 Base-Backbone interact. energy: 0.278 local terms energy: -229.517901 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -66.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -618.203395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.203395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.203395 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -166.793 Base-Backbone interact. energy: -1.269 local terms energy: -206.359344 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -51.650 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: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -561.026617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.026617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.026617 (E_RNA) where: Base-Base interactions energy: -358.342 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.276 local terms energy: -202.409000 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -39.833 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: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -498.697378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.697378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.697378 (E_RNA) where: Base-Base interactions energy: -302.049 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.541 local terms energy: -196.106848 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -398.107050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.107050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.107050 (E_RNA) where: Base-Base interactions energy: -223.538 where: short stacking energy: -118.246 Base-Backbone interact. energy: -0.397 local terms energy: -174.171804 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -360.982048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.982048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.982048 (E_RNA) where: Base-Base interactions energy: -194.121 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.636 local terms energy: -166.225060 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -211.070728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.070728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.070728 (E_RNA) where: Base-Base interactions energy: -86.279 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.762 local terms energy: -124.029577 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: 5.805 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: 189 Temperature: 1.350000 Total energy: -183.813180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.813180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.813180 (E_RNA) where: Base-Base interactions energy: -56.968 where: short stacking energy: -46.909 Base-Backbone interact. energy: -0.081 local terms energy: -126.764125 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: 9.649 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: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -758.594814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.594814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.594814 (E_RNA) where: Base-Base interactions energy: -510.979 where: short stacking energy: -241.568 Base-Backbone interact. energy: -0.322 local terms energy: -247.294032 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -745.718056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.718056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.718056 (E_RNA) where: Base-Base interactions energy: -509.624 where: short stacking energy: -237.812 Base-Backbone interact. energy: 5.205 local terms energy: -241.299397 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -69.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -713.552596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.552596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.552596 (E_RNA) where: Base-Base interactions energy: -480.667 where: short stacking energy: -213.505 Base-Backbone interact. energy: -0.141 local terms energy: -232.744586 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -63.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -618.935213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.935213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.935213 (E_RNA) where: Base-Base interactions energy: -411.525 where: short stacking energy: -190.441 Base-Backbone interact. energy: -1.748 local terms energy: -205.662653 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -535.248896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.248896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.248896 (E_RNA) where: Base-Base interactions energy: -336.116 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.616 local terms energy: -198.516226 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -489.482233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.482233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.482233 (E_RNA) where: Base-Base interactions energy: -300.277 where: short stacking energy: -142.138 Base-Backbone interact. energy: -1.122 local terms energy: -188.082683 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -28.201 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: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -435.984607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.984607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.984607 (E_RNA) where: Base-Base interactions energy: -287.325 where: short stacking energy: -126.018 Base-Backbone interact. energy: -0.911 local terms energy: -147.748785 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -414.760947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.760947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.760947 (E_RNA) where: Base-Base interactions energy: -246.061 where: short stacking energy: -113.855 Base-Backbone interact. energy: -0.883 local terms energy: -167.816677 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -29.188 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: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -200.415867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.415867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.415867 (E_RNA) where: Base-Base interactions energy: -81.474 where: short stacking energy: -63.384 Base-Backbone interact. energy: -0.977 local terms energy: -117.965069 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: 4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -203.885588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.885588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.885588 (E_RNA) where: Base-Base interactions energy: -75.826 where: short stacking energy: -72.798 Base-Backbone interact. energy: -0.201 local terms energy: -127.858934 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -2.982 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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -763.420533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.420533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.420533 (E_RNA) where: Base-Base interactions energy: -515.746 where: short stacking energy: -236.617 Base-Backbone interact. energy: -0.170 local terms energy: -247.504626 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -70.759 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: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -738.443435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.443435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.443435 (E_RNA) where: Base-Base interactions energy: -495.525 where: short stacking energy: -224.232 Base-Backbone interact. energy: 0.165 local terms energy: -243.083184 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -697.894890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.894890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.894890 (E_RNA) where: Base-Base interactions energy: -464.505 where: short stacking energy: -200.483 Base-Backbone interact. energy: -0.366 local terms energy: -233.024499 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -62.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -605.828663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.828663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.828663 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -183.188 Base-Backbone interact. energy: -1.736 local terms energy: -200.235672 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -527.031482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.031482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.031482 (E_RNA) where: Base-Base interactions energy: -322.756 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.516 local terms energy: -203.759527 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -495.562491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.562491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.562491 (E_RNA) where: Base-Base interactions energy: -299.807 where: short stacking energy: -159.272 Base-Backbone interact. energy: -1.355 local terms energy: -194.400482 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -436.312589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.312589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.312589 (E_RNA) where: Base-Base interactions energy: -269.511 where: short stacking energy: -134.136 Base-Backbone interact. energy: -0.839 local terms energy: -165.962696 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -35.231 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: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -396.739610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.739610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.739610 (E_RNA) where: Base-Base interactions energy: -228.478 where: short stacking energy: -116.293 Base-Backbone interact. energy: -0.446 local terms energy: -167.815244 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -17.484 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -210.901267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.901267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.901267 (E_RNA) where: Base-Base interactions energy: -77.122 where: short stacking energy: -69.463 Base-Backbone interact. energy: -0.133 local terms energy: -133.645649 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -190.647269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.647269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.647269 (E_RNA) where: Base-Base interactions energy: -58.087 where: short stacking energy: -51.618 Base-Backbone interact. energy: -2.002 local terms energy: -130.558217 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: 6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -776.141715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.141715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.141715 (E_RNA) where: Base-Base interactions energy: -524.354 where: short stacking energy: -226.651 Base-Backbone interact. energy: -1.403 local terms energy: -250.384275 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -65.799 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: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -732.770033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.770033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.770033 (E_RNA) where: Base-Base interactions energy: -506.446 where: short stacking energy: -223.895 Base-Backbone interact. energy: -0.063 local terms energy: -226.260792 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -67.765 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -715.095758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.095758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.095758 (E_RNA) where: Base-Base interactions energy: -481.498 where: short stacking energy: -203.230 Base-Backbone interact. energy: -0.530 local terms energy: -233.067310 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -65.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -617.898349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.898349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.898349 (E_RNA) where: Base-Base interactions energy: -407.786 where: short stacking energy: -188.526 Base-Backbone interact. energy: 3.445 local terms energy: -213.558259 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -51.219 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: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -529.794322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.794322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.794322 (E_RNA) where: Base-Base interactions energy: -317.488 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.677 local terms energy: -211.629773 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -42.856 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: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -483.771178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.771178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.771178 (E_RNA) where: Base-Base interactions energy: -295.227 where: short stacking energy: -156.040 Base-Backbone interact. energy: -0.291 local terms energy: -188.253858 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -425.518243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.518243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.518243 (E_RNA) where: Base-Base interactions energy: -255.088 where: short stacking energy: -113.244 Base-Backbone interact. energy: -0.513 local terms energy: -169.916732 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -41.935 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -18.650 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: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -377.910597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.910597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.910597 (E_RNA) where: Base-Base interactions energy: -222.260 where: short stacking energy: -113.391 Base-Backbone interact. energy: -0.456 local terms energy: -155.195074 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -15.075 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: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -212.442934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.442934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.442934 (E_RNA) where: Base-Base interactions energy: -86.922 where: short stacking energy: -81.532 Base-Backbone interact. energy: 0.663 local terms energy: -126.183855 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: 2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -227.211948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.211948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.211948 (E_RNA) where: Base-Base interactions energy: -106.710 where: short stacking energy: -64.419 Base-Backbone interact. energy: 1.215 local terms energy: -121.716982 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: 1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -788.656177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.656177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.656177 (E_RNA) where: Base-Base interactions energy: -532.970 where: short stacking energy: -229.988 Base-Backbone interact. energy: -0.757 local terms energy: -254.929197 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -68.549 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -728.934606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.934606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.934606 (E_RNA) where: Base-Base interactions energy: -487.739 where: short stacking energy: -227.641 Base-Backbone interact. energy: -0.300 local terms energy: -240.894908 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -69.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -704.562796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.562796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.562796 (E_RNA) where: Base-Base interactions energy: -468.653 where: short stacking energy: -228.140 Base-Backbone interact. energy: -0.085 local terms energy: -235.824947 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -68.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -568.256635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.256635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.256635 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -176.541 Base-Backbone interact. energy: -1.279 local terms energy: -228.476649 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -48.943 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -43.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -591.890693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.890693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.890693 (E_RNA) where: Base-Base interactions energy: -384.554 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.812 local terms energy: -206.524522 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -47.211 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -510.547548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.547548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.547548 (E_RNA) where: Base-Base interactions energy: -327.215 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.280 local terms energy: -183.051949 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -436.985757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.985757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.985757 (E_RNA) where: Base-Base interactions energy: -278.952 where: short stacking energy: -139.163 Base-Backbone interact. energy: -0.971 local terms energy: -157.062713 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -14.847 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -393.460817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.460817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.460817 (E_RNA) where: Base-Base interactions energy: -238.640 where: short stacking energy: -121.973 Base-Backbone interact. energy: -0.532 local terms energy: -154.288415 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -18.011 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: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -223.892634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.892634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.892634 (E_RNA) where: Base-Base interactions energy: -84.869 where: short stacking energy: -73.012 Base-Backbone interact. energy: -0.052 local terms energy: -138.971836 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -195.196676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.196676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.196676 (E_RNA) where: Base-Base interactions energy: -57.286 where: short stacking energy: -56.710 Base-Backbone interact. energy: -0.062 local terms energy: -137.848066 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -30.852 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: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -763.070743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.070743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.070743 (E_RNA) where: Base-Base interactions energy: -514.940 where: short stacking energy: -231.276 Base-Backbone interact. energy: -0.748 local terms energy: -247.382827 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -738.409352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.409352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.409352 (E_RNA) where: Base-Base interactions energy: -493.262 where: short stacking energy: -231.784 Base-Backbone interact. energy: -0.308 local terms energy: -244.838766 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -72.295 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -721.829123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.829123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.829123 (E_RNA) where: Base-Base interactions energy: -474.797 where: short stacking energy: -236.591 Base-Backbone interact. energy: -0.335 local terms energy: -246.697240 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -73.941 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: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -564.667546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.667546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.667546 (E_RNA) where: Base-Base interactions energy: -344.339 where: short stacking energy: -178.488 Base-Backbone interact. energy: -2.143 local terms energy: -218.185369 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -587.534417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.534417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.534417 (E_RNA) where: Base-Base interactions energy: -377.435 where: short stacking energy: -176.833 Base-Backbone interact. energy: -0.114 local terms energy: -209.985121 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -478.993120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.993120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.993120 (E_RNA) where: Base-Base interactions energy: -271.217 where: short stacking energy: -139.180 Base-Backbone interact. energy: -0.448 local terms energy: -207.327494 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -32.546 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: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -420.465765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.465765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.465765 (E_RNA) where: Base-Base interactions energy: -250.069 where: short stacking energy: -123.716 Base-Backbone interact. energy: -0.441 local terms energy: -169.955656 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -329.734907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.734907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.734907 (E_RNA) where: Base-Base interactions energy: -176.282 where: short stacking energy: -88.409 Base-Backbone interact. energy: 0.980 local terms energy: -154.432483 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -17.868 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: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -220.796731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.796731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.796731 (E_RNA) where: Base-Base interactions energy: -75.389 where: short stacking energy: -74.460 Base-Backbone interact. energy: 0.472 local terms energy: -145.880264 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -198.759921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.759921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.759921 (E_RNA) where: Base-Base interactions energy: -68.175 where: short stacking energy: -55.918 Base-Backbone interact. energy: 5.238 local terms energy: -135.823683 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: 4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -765.604708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.604708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.604708 (E_RNA) where: Base-Base interactions energy: -523.650 where: short stacking energy: -241.643 Base-Backbone interact. energy: 5.975 local terms energy: -247.929926 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -729.171897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.171897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.171897 (E_RNA) where: Base-Base interactions energy: -490.019 where: short stacking energy: -221.191 Base-Backbone interact. energy: -0.489 local terms energy: -238.664176 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -66.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -706.769784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.769784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.769784 (E_RNA) where: Base-Base interactions energy: -460.801 where: short stacking energy: -219.496 Base-Backbone interact. energy: -0.867 local terms energy: -245.101238 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -565.762511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.762511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.762511 (E_RNA) where: Base-Base interactions energy: -375.133 where: short stacking energy: -169.762 Base-Backbone interact. energy: 0.172 local terms energy: -190.802324 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -555.551373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.551373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.551373 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -158.987 Base-Backbone interact. energy: -1.313 local terms energy: -198.104724 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -472.297961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.297961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.297961 (E_RNA) where: Base-Base interactions energy: -284.484 where: short stacking energy: -152.601 Base-Backbone interact. energy: -1.718 local terms energy: -186.096110 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -435.611950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.611950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.611950 (E_RNA) where: Base-Base interactions energy: -262.439 where: short stacking energy: -136.456 Base-Backbone interact. energy: 0.275 local terms energy: -173.447725 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -346.807456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.807456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.807456 (E_RNA) where: Base-Base interactions energy: -195.964 where: short stacking energy: -109.356 Base-Backbone interact. energy: 4.161 local terms energy: -155.004313 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -210.802219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.802219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.802219 (E_RNA) where: Base-Base interactions energy: -66.662 where: short stacking energy: -60.397 Base-Backbone interact. energy: 0.564 local terms energy: -144.703230 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -195.068842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.068842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.068842 (E_RNA) where: Base-Base interactions energy: -60.100 where: short stacking energy: -43.642 Base-Backbone interact. energy: -1.296 local terms energy: -133.672679 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: 7.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -776.574573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.574573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.574573 (E_RNA) where: Base-Base interactions energy: -521.525 where: short stacking energy: -240.406 Base-Backbone interact. energy: -0.606 local terms energy: -254.444311 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -72.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -723.171181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.171181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.171181 (E_RNA) where: Base-Base interactions energy: -495.845 where: short stacking energy: -231.303 Base-Backbone interact. energy: -0.313 local terms energy: -227.013357 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -67.467 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: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -708.592538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.592538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.592538 (E_RNA) where: Base-Base interactions energy: -472.439 where: short stacking energy: -216.701 Base-Backbone interact. energy: -0.011 local terms energy: -236.142748 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -71.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -604.109309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.109309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.109309 (E_RNA) where: Base-Base interactions energy: -388.714 where: short stacking energy: -177.407 Base-Backbone interact. energy: -1.904 local terms energy: -213.491985 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -562.160013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.160013 (E_RNA) where: Base-Base interactions energy: -353.919 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.432 local terms energy: -207.808359 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.231 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: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -495.683710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.683710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.683710 (E_RNA) where: Base-Base interactions energy: -309.893 where: short stacking energy: -158.241 Base-Backbone interact. energy: -1.673 local terms energy: -184.117668 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -393.267748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.267748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.267748 (E_RNA) where: Base-Base interactions energy: -227.714 where: short stacking energy: -101.209 Base-Backbone interact. energy: -1.345 local terms energy: -164.209128 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -408.622384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.622384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.622384 (E_RNA) where: Base-Base interactions energy: -244.162 where: short stacking energy: -120.789 Base-Backbone interact. energy: -1.199 local terms energy: -163.261677 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -215.438487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.438487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.438487 (E_RNA) where: Base-Base interactions energy: -96.662 where: short stacking energy: -59.073 Base-Backbone interact. energy: -1.157 local terms energy: -117.618934 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: 9.231 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -202.321679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.321679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.321679 (E_RNA) where: Base-Base interactions energy: -74.699 where: short stacking energy: -60.196 Base-Backbone interact. energy: -0.717 local terms energy: -126.905440 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: 2.435 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: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -755.794870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.794870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.794870 (E_RNA) where: Base-Base interactions energy: -512.323 where: short stacking energy: -246.820 Base-Backbone interact. energy: 0.359 local terms energy: -243.830078 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -71.283 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -734.757864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.757864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.757864 (E_RNA) where: Base-Base interactions energy: -491.234 where: short stacking energy: -231.756 Base-Backbone interact. energy: 0.658 local terms energy: -244.182700 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -53.414 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -70.511 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: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -740.188792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.188792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.188792 (E_RNA) where: Base-Base interactions energy: -499.065 where: short stacking energy: -229.350 Base-Backbone interact. energy: -0.130 local terms energy: -240.993149 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -67.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -612.629086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.629086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.629086 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -176.306 Base-Backbone interact. energy: -0.580 local terms energy: -211.423673 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -544.501326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.501326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.501326 (E_RNA) where: Base-Base interactions energy: -348.998 where: short stacking energy: -168.371 Base-Backbone interact. energy: 0.125 local terms energy: -195.628521 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -34.254 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: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -446.945301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.945301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.945301 (E_RNA) where: Base-Base interactions energy: -271.201 where: short stacking energy: -137.506 Base-Backbone interact. energy: -1.572 local terms energy: -174.173055 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -343.922665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.922665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.922665 (E_RNA) where: Base-Base interactions energy: -174.645 where: short stacking energy: -103.975 Base-Backbone interact. energy: -0.279 local terms energy: -168.998961 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -24.456 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: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -414.894410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.894410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.894410 (E_RNA) where: Base-Base interactions energy: -217.118 where: short stacking energy: -103.689 Base-Backbone interact. energy: -0.274 local terms energy: -197.502456 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -33.088 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: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -215.920493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.920493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.920493 (E_RNA) where: Base-Base interactions energy: -88.255 where: short stacking energy: -63.184 Base-Backbone interact. energy: -0.250 local terms energy: -127.416106 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: 3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -182.583494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.583494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.583494 (E_RNA) where: Base-Base interactions energy: -70.613 where: short stacking energy: -52.136 Base-Backbone interact. energy: 0.099 local terms energy: -112.070080 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: 18.688 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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -753.294210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.294210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.294210 (E_RNA) where: Base-Base interactions energy: -503.043 where: short stacking energy: -212.204 Base-Backbone interact. energy: -1.099 local terms energy: -249.151726 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -71.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -748.829272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.829272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.829272 (E_RNA) where: Base-Base interactions energy: -501.403 where: short stacking energy: -225.202 Base-Backbone interact. energy: -0.274 local terms energy: -247.151878 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -41.063 tors. eta vs tors. theta energy: -67.180 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -732.530543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.530543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.530543 (E_RNA) where: Base-Base interactions energy: -487.558 where: short stacking energy: -227.773 Base-Backbone interact. energy: -0.131 local terms energy: -244.841473 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -67.179 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: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -634.464717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.464717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.464717 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -187.273 Base-Backbone interact. energy: -0.588 local terms energy: -213.451041 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -542.507483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.507483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.507483 (E_RNA) where: Base-Base interactions energy: -331.737 where: short stacking energy: -179.548 Base-Backbone interact. energy: -1.071 local terms energy: -209.699002 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -50.149 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: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -454.760663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.760663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.760663 (E_RNA) where: Base-Base interactions energy: -281.349 where: short stacking energy: -140.570 Base-Backbone interact. energy: 1.025 local terms energy: -174.436523 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -465.723300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.723300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.723300 (E_RNA) where: Base-Base interactions energy: -284.034 where: short stacking energy: -154.223 Base-Backbone interact. energy: 0.682 local terms energy: -182.371683 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -38.990 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -334.788030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.788030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.788030 (E_RNA) where: Base-Base interactions energy: -172.680 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.318 local terms energy: -161.790147 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -208.841453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.841453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.841453 (E_RNA) where: Base-Base interactions energy: -81.747 where: short stacking energy: -35.401 Base-Backbone interact. energy: -1.130 local terms energy: -125.963647 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: 10.536 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -205.904449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.904449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.904449 (E_RNA) where: Base-Base interactions energy: -79.905 where: short stacking energy: -78.961 Base-Backbone interact. energy: -0.418 local terms energy: -125.580590 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -751.667872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.667872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.667872 (E_RNA) where: Base-Base interactions energy: -500.154 where: short stacking energy: -224.767 Base-Backbone interact. energy: 0.113 local terms energy: -251.626246 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -66.494 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -718.333804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.333804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.333804 (E_RNA) where: Base-Base interactions energy: -483.572 where: short stacking energy: -236.683 Base-Backbone interact. energy: -0.078 local terms energy: -234.683996 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -50.729 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -70.957 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: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -735.697242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.697242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.697242 (E_RNA) where: Base-Base interactions energy: -499.527 where: short stacking energy: -226.101 Base-Backbone interact. energy: -0.177 local terms energy: -235.993275 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -49.137 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -553.151297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.151297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.151297 (E_RNA) where: Base-Base interactions energy: -356.450 where: short stacking energy: -180.495 Base-Backbone interact. energy: -0.382 local terms energy: -196.319726 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -612.261072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.261072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.261072 (E_RNA) where: Base-Base interactions energy: -400.595 where: short stacking energy: -193.317 Base-Backbone interact. energy: -0.213 local terms energy: -211.453142 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -61.407 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: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -468.623623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.623623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.623623 (E_RNA) where: Base-Base interactions energy: -283.251 where: short stacking energy: -136.353 Base-Backbone interact. energy: 1.297 local terms energy: -186.670350 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -456.890206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.890206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.890206 (E_RNA) where: Base-Base interactions energy: -264.217 where: short stacking energy: -123.614 Base-Backbone interact. energy: 0.523 local terms energy: -193.195898 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -33.514 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: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -323.394907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.394907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.394907 (E_RNA) where: Base-Base interactions energy: -173.151 where: short stacking energy: -111.182 Base-Backbone interact. energy: 0.084 local terms energy: -150.327363 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.946 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: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -236.090299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.090299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.090299 (E_RNA) where: Base-Base interactions energy: -107.011 where: short stacking energy: -69.094 Base-Backbone interact. energy: -1.360 local terms energy: -127.719124 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: 0.629 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: 199 Temperature: 1.350000 Total energy: -218.129633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.129633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.129633 (E_RNA) where: Base-Base interactions energy: -74.454 where: short stacking energy: -66.484 Base-Backbone interact. energy: -0.383 local terms energy: -143.292612 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -3.382 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: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -754.480713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.480713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.480713 (E_RNA) where: Base-Base interactions energy: -508.826 where: short stacking energy: -232.659 Base-Backbone interact. energy: 0.203 local terms energy: -245.857498 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -69.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -714.538686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.538686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.538686 (E_RNA) where: Base-Base interactions energy: -485.755 where: short stacking energy: -210.237 Base-Backbone interact. energy: -0.256 local terms energy: -228.527755 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -63.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -723.848167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.848167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.848167 (E_RNA) where: Base-Base interactions energy: -488.234 where: short stacking energy: -217.309 Base-Backbone interact. energy: 0.246 local terms energy: -235.859771 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -66.705 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: 200 Temperature: 1.050000 Total energy: -584.614978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.614978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.614978 (E_RNA) where: Base-Base interactions energy: -362.083 where: short stacking energy: -169.013 Base-Backbone interact. energy: -2.208 local terms energy: -220.324568 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -549.658798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.658798 (E_RNA) where: Base-Base interactions energy: -347.716 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.926 local terms energy: -201.016837 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -44.760 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: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -438.273802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.273802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.273802 (E_RNA) where: Base-Base interactions energy: -275.715 where: short stacking energy: -140.573 Base-Backbone interact. energy: -1.597 local terms energy: -160.961675 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -38.269 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -444.950724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.950724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.950724 (E_RNA) where: Base-Base interactions energy: -255.508 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.422 local terms energy: -189.020878 where: bonds (distance) C4'-P energy: -45.704 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -308.695453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.695453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.695453 (E_RNA) where: Base-Base interactions energy: -163.966 where: short stacking energy: -96.487 Base-Backbone interact. energy: 0.506 local terms energy: -145.235317 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -239.744251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.744251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.744251 (E_RNA) where: Base-Base interactions energy: -84.577 where: short stacking energy: -65.980 Base-Backbone interact. energy: -0.923 local terms energy: -154.244357 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -7.970 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -240.924949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.924949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.924949 (E_RNA) where: Base-Base interactions energy: -89.788 where: short stacking energy: -61.100 Base-Backbone interact. energy: 0.135 local terms energy: -151.272086 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -5.618 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -759.543472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.543472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.543472 (E_RNA) where: Base-Base interactions energy: -501.522 where: short stacking energy: -224.857 Base-Backbone interact. energy: -0.413 local terms energy: -257.608230 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -70.383 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: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -718.835946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.835946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.835946 (E_RNA) where: Base-Base interactions energy: -494.259 where: short stacking energy: -225.527 Base-Backbone interact. energy: -0.604 local terms energy: -223.972953 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -71.450 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -736.501746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.501746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.501746 (E_RNA) where: Base-Base interactions energy: -484.997 where: short stacking energy: -223.084 Base-Backbone interact. energy: 4.524 local terms energy: -256.028765 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -69.911 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: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -583.589349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.589349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.589349 (E_RNA) where: Base-Base interactions energy: -367.135 where: short stacking energy: -184.821 Base-Backbone interact. energy: -3.118 local terms energy: -213.336446 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -564.264734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.264734 (E_RNA) where: Base-Base interactions energy: -367.116 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.214 local terms energy: -196.934875 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -476.633266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.633266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.633266 (E_RNA) where: Base-Base interactions energy: -298.344 where: short stacking energy: -147.842 Base-Backbone interact. energy: -1.284 local terms energy: -177.005587 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -422.228947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.228947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.228947 (E_RNA) where: Base-Base interactions energy: -249.543 where: short stacking energy: -127.986 Base-Backbone interact. energy: 0.196 local terms energy: -172.882599 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -321.025013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.025013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.025013 (E_RNA) where: Base-Base interactions energy: -163.320 where: short stacking energy: -89.243 Base-Backbone interact. energy: -0.437 local terms energy: -157.267918 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -221.686528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.686528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.686528 (E_RNA) where: Base-Base interactions energy: -84.660 where: short stacking energy: -50.471 Base-Backbone interact. energy: -1.094 local terms energy: -135.932561 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -199.104461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.104461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.104461 (E_RNA) where: Base-Base interactions energy: -77.135 where: short stacking energy: -52.818 Base-Backbone interact. energy: 5.114 local terms energy: -127.083496 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: 7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -797.288312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.288312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.288312 (E_RNA) where: Base-Base interactions energy: -536.302 where: short stacking energy: -238.657 Base-Backbone interact. energy: -0.440 local terms energy: -260.546754 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -74.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -738.888620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.888620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.888620 (E_RNA) where: Base-Base interactions energy: -488.962 where: short stacking energy: -234.538 Base-Backbone interact. energy: -1.011 local terms energy: -248.915106 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -67.188 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -707.477206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.477206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.477206 (E_RNA) where: Base-Base interactions energy: -480.248 where: short stacking energy: -205.995 Base-Backbone interact. energy: 0.258 local terms energy: -227.487637 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -587.453987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.453987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453987 (E_RNA) where: Base-Base interactions energy: -373.634 where: short stacking energy: -175.175 Base-Backbone interact. energy: -1.532 local terms energy: -212.287634 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -584.086264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.086264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086264 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.378 local terms energy: -199.447108 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.851 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: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -474.470494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.470494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.470494 (E_RNA) where: Base-Base interactions energy: -303.461 where: short stacking energy: -154.738 Base-Backbone interact. energy: -1.171 local terms energy: -169.838605 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -428.468236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.468236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.468236 (E_RNA) where: Base-Base interactions energy: -271.168 where: short stacking energy: -129.795 Base-Backbone interact. energy: -0.166 local terms energy: -157.134285 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -324.934030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.934030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.934030 (E_RNA) where: Base-Base interactions energy: -173.655 where: short stacking energy: -100.825 Base-Backbone interact. energy: -2.712 local terms energy: -148.567903 where: bonds (distance) C4'-P energy: -32.902 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -209.834548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.834548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.834548 (E_RNA) where: Base-Base interactions energy: -80.039 where: short stacking energy: -80.039 Base-Backbone interact. energy: 1.065 local terms energy: -130.860495 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -20.702 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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -195.473916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.473916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.473916 (E_RNA) where: Base-Base interactions energy: -72.052 where: short stacking energy: -59.081 Base-Backbone interact. energy: 1.590 local terms energy: -125.012089 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: 0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -771.755267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.755267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.755267 (E_RNA) where: Base-Base interactions energy: -516.975 where: short stacking energy: -237.638 Base-Backbone interact. energy: -0.334 local terms energy: -254.446265 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -73.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -717.396870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.396870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.396870 (E_RNA) where: Base-Base interactions energy: -476.526 where: short stacking energy: -216.189 Base-Backbone interact. energy: 0.101 local terms energy: -240.972296 where: bonds (distance) C4'-P energy: -52.257 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -62.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -715.861318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.861318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.861318 (E_RNA) where: Base-Base interactions energy: -478.067 where: short stacking energy: -220.347 Base-Backbone interact. energy: -0.192 local terms energy: -237.602602 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -65.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -616.370665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.370665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.370665 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -192.032 Base-Backbone interact. energy: -0.441 local terms energy: -207.327683 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -590.913994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.913994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913994 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -173.447 Base-Backbone interact. energy: -1.481 local terms energy: -182.993630 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -495.863194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.863194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.863194 (E_RNA) where: Base-Base interactions energy: -294.575 where: short stacking energy: -151.186 Base-Backbone interact. energy: -0.397 local terms energy: -200.890944 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -444.728291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.728291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.728291 (E_RNA) where: Base-Base interactions energy: -284.174 where: short stacking energy: -116.886 Base-Backbone interact. energy: -0.917 local terms energy: -159.637297 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -316.418578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.418578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.418578 (E_RNA) where: Base-Base interactions energy: -182.739 where: short stacking energy: -111.118 Base-Backbone interact. energy: 0.013 local terms energy: -133.693083 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -229.867231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.867231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.867231 (E_RNA) where: Base-Base interactions energy: -93.949 where: short stacking energy: -70.104 Base-Backbone interact. energy: -0.394 local terms energy: -135.523849 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -5.170 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: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -206.775261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.775261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.775261 (E_RNA) where: Base-Base interactions energy: -81.893 where: short stacking energy: -60.924 Base-Backbone interact. energy: 2.277 local terms energy: -127.158606 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -19.115 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: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -766.657942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.657942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.657942 (E_RNA) where: Base-Base interactions energy: -526.970 where: short stacking energy: -230.720 Base-Backbone interact. energy: 0.170 local terms energy: -239.858131 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -72.876 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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -718.076256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.076256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.076256 (E_RNA) where: Base-Base interactions energy: -480.852 where: short stacking energy: -211.297 Base-Backbone interact. energy: -0.060 local terms energy: -237.164238 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -60.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -642.877649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.877649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.877649 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -190.266 Base-Backbone interact. energy: 1.084 local terms energy: -209.418430 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -688.661034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.661034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.661034 (E_RNA) where: Base-Base interactions energy: -462.666 where: short stacking energy: -206.675 Base-Backbone interact. energy: -0.259 local terms energy: -225.735987 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -590.884458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.884458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884458 (E_RNA) where: Base-Base interactions energy: -400.788 where: short stacking energy: -186.017 Base-Backbone interact. energy: -0.821 local terms energy: -189.276001 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -483.271981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.271981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.271981 (E_RNA) where: Base-Base interactions energy: -312.413 where: short stacking energy: -149.594 Base-Backbone interact. energy: -0.323 local terms energy: -170.536104 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -30.905 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: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -410.229207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.229207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.229207 (E_RNA) where: Base-Base interactions energy: -258.054 where: short stacking energy: -119.677 Base-Backbone interact. energy: -1.070 local terms energy: -151.104872 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -19.554 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: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -337.765151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.765151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.765151 (E_RNA) where: Base-Base interactions energy: -174.455 where: short stacking energy: -102.456 Base-Backbone interact. energy: -1.010 local terms energy: -162.300027 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -17.160 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: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -224.012101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.012101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.012101 (E_RNA) where: Base-Base interactions energy: -88.389 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.131 local terms energy: -135.492787 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -260.503488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.503488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.503488 (E_RNA) where: Base-Base interactions energy: -116.830 where: short stacking energy: -82.851 Base-Backbone interact. energy: 0.545 local terms energy: -144.218200 where: bonds (distance) C4'-P energy: -41.143 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -778.790592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.790592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.790592 (E_RNA) where: Base-Base interactions energy: -523.272 where: short stacking energy: -237.437 Base-Backbone interact. energy: -0.416 local terms energy: -255.101753 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -70.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -719.048642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.048642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.048642 (E_RNA) where: Base-Base interactions energy: -480.353 where: short stacking energy: -213.460 Base-Backbone interact. energy: -0.639 local terms energy: -238.056129 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -61.482 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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -665.833461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.833461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.833461 (E_RNA) where: Base-Base interactions energy: -435.717 where: short stacking energy: -219.313 Base-Backbone interact. energy: -0.385 local terms energy: -229.731295 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -66.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -687.464617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.464617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.464617 (E_RNA) where: Base-Base interactions energy: -450.730 where: short stacking energy: -191.943 Base-Backbone interact. energy: -0.946 local terms energy: -235.788627 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -60.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -566.904061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.904061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.904061 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.447 local terms energy: -187.647408 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -460.916457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.916457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.916457 (E_RNA) where: Base-Base interactions energy: -270.075 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.650 local terms energy: -190.192159 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -30.031 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: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -440.221407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.221407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.221407 (E_RNA) where: Base-Base interactions energy: -286.832 where: short stacking energy: -125.824 Base-Backbone interact. energy: 0.300 local terms energy: -153.689090 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -338.573421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.573421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.573421 (E_RNA) where: Base-Base interactions energy: -177.078 where: short stacking energy: -103.659 Base-Backbone interact. energy: -0.257 local terms energy: -161.238135 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -226.409900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.409900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.409900 (E_RNA) where: Base-Base interactions energy: -102.781 where: short stacking energy: -62.788 Base-Backbone interact. energy: 2.523 local terms energy: -126.151307 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: 5.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -246.456451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.456451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.456451 (E_RNA) where: Base-Base interactions energy: -124.886 where: short stacking energy: -71.630 Base-Backbone interact. energy: -0.376 local terms energy: -121.194032 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -3.225 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: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -761.168868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.168868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.168868 (E_RNA) where: Base-Base interactions energy: -510.225 where: short stacking energy: -226.300 Base-Backbone interact. energy: -0.862 local terms energy: -250.081397 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -708.334994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.334994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.334994 (E_RNA) where: Base-Base interactions energy: -487.134 where: short stacking energy: -212.449 Base-Backbone interact. energy: -0.691 local terms energy: -220.509168 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -60.769 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: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -716.098602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.098602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.098602 (E_RNA) where: Base-Base interactions energy: -479.688 where: short stacking energy: -210.266 Base-Backbone interact. energy: -1.756 local terms energy: -234.654833 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -60.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -642.727937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.727937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.727937 (E_RNA) where: Base-Base interactions energy: -413.191 where: short stacking energy: -200.869 Base-Backbone interact. energy: -0.954 local terms energy: -228.583132 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -63.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -586.959396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.959396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959396 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -176.700 Base-Backbone interact. energy: -0.725 local terms energy: -208.076784 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.914 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: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -469.956713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.956713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.956713 (E_RNA) where: Base-Base interactions energy: -284.939 where: short stacking energy: -152.475 Base-Backbone interact. energy: 1.276 local terms energy: -186.293759 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -426.450748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.450748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.450748 (E_RNA) where: Base-Base interactions energy: -252.380 where: short stacking energy: -119.563 Base-Backbone interact. energy: 2.098 local terms energy: -176.169391 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -361.702795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.702795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.702795 (E_RNA) where: Base-Base interactions energy: -211.155 where: short stacking energy: -129.177 Base-Backbone interact. energy: 0.244 local terms energy: -150.791797 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -264.381846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.381846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.381846 (E_RNA) where: Base-Base interactions energy: -133.989 where: short stacking energy: -70.798 Base-Backbone interact. energy: -1.453 local terms energy: -128.939833 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -274.664385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.664385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.664385 (E_RNA) where: Base-Base interactions energy: -144.188 where: short stacking energy: -77.574 Base-Backbone interact. energy: -1.771 local terms energy: -128.705885 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -760.166008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.166008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.166008 (E_RNA) where: Base-Base interactions energy: -517.287 where: short stacking energy: -234.998 Base-Backbone interact. energy: -0.494 local terms energy: -242.385833 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -65.011 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: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -725.660706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.660706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.660706 (E_RNA) where: Base-Base interactions energy: -481.118 where: short stacking energy: -222.499 Base-Backbone interact. energy: 2.052 local terms energy: -246.594822 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -712.260534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.260534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.260534 (E_RNA) where: Base-Base interactions energy: -471.005 where: short stacking energy: -196.331 Base-Backbone interact. energy: -1.010 local terms energy: -240.245621 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -58.318 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -660.513481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.513481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.513481 (E_RNA) where: Base-Base interactions energy: -434.951 where: short stacking energy: -206.631 Base-Backbone interact. energy: -1.478 local terms energy: -224.085036 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -64.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -565.849374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.849374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.849374 (E_RNA) where: Base-Base interactions energy: -372.632 where: short stacking energy: -166.343 Base-Backbone interact. energy: 1.994 local terms energy: -195.211358 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -477.686222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.686222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.686222 (E_RNA) where: Base-Base interactions energy: -288.495 where: short stacking energy: -148.339 Base-Backbone interact. energy: -0.182 local terms energy: -189.009658 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -406.032755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.032755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.032755 (E_RNA) where: Base-Base interactions energy: -232.286 where: short stacking energy: -108.657 Base-Backbone interact. energy: 1.314 local terms energy: -175.060685 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -376.657835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.657835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.657835 (E_RNA) where: Base-Base interactions energy: -223.335 where: short stacking energy: -119.833 Base-Backbone interact. energy: -1.633 local terms energy: -151.690350 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -273.355214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.355214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.355214 (E_RNA) where: Base-Base interactions energy: -122.435 where: short stacking energy: -71.305 Base-Backbone interact. energy: -0.032 local terms energy: -150.888395 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -2.331 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -203.797125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.797125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.797125 (E_RNA) where: Base-Base interactions energy: -75.584 where: short stacking energy: -75.248 Base-Backbone interact. energy: 0.698 local terms energy: -128.910382 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -778.270254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.270254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.270254 (E_RNA) where: Base-Base interactions energy: -516.194 where: short stacking energy: -245.807 Base-Backbone interact. energy: -0.691 local terms energy: -261.385864 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -76.322 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -724.895889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.895889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.895889 (E_RNA) where: Base-Base interactions energy: -493.615 where: short stacking energy: -220.517 Base-Backbone interact. energy: -1.104 local terms energy: -230.176773 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -70.273 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: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -710.302422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.302422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.302422 (E_RNA) where: Base-Base interactions energy: -485.600 where: short stacking energy: -215.572 Base-Backbone interact. energy: 0.178 local terms energy: -224.880313 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -64.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -647.042423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.042423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.042423 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -205.593 Base-Backbone interact. energy: -1.107 local terms energy: -227.365744 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -65.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -580.342946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342946 (E_RNA) where: Base-Base interactions energy: -372.413 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.857 local terms energy: -207.073170 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -36.155 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -494.661943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.661943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.661943 (E_RNA) where: Base-Base interactions energy: -302.170 where: short stacking energy: -166.691 Base-Backbone interact. energy: -0.077 local terms energy: -192.415318 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -41.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -388.247265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.247265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.247265 (E_RNA) where: Base-Base interactions energy: -222.214 where: short stacking energy: -114.850 Base-Backbone interact. energy: -0.496 local terms energy: -165.536961 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -310.413571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.413571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.413571 (E_RNA) where: Base-Base interactions energy: -153.875 where: short stacking energy: -88.648 Base-Backbone interact. energy: -0.334 local terms energy: -156.204711 where: bonds (distance) C4'-P energy: -39.708 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -11.623 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: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -264.838995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.838995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.838995 (E_RNA) where: Base-Base interactions energy: -129.321 where: short stacking energy: -73.987 Base-Backbone interact. energy: -0.221 local terms energy: -135.296588 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -215.650978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.650978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.650978 (E_RNA) where: Base-Base interactions energy: -79.562 where: short stacking energy: -67.312 Base-Backbone interact. energy: 0.830 local terms energy: -136.919145 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -6.907 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: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -762.066931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.066931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.066931 (E_RNA) where: Base-Base interactions energy: -504.356 where: short stacking energy: -228.504 Base-Backbone interact. energy: -0.486 local terms energy: -257.225081 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -70.368 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: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -727.684419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.684419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.684419 (E_RNA) where: Base-Base interactions energy: -489.667 where: short stacking energy: -221.743 Base-Backbone interact. energy: -1.276 local terms energy: -236.741391 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -710.238408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.238408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.238408 (E_RNA) where: Base-Base interactions energy: -474.908 where: short stacking energy: -221.602 Base-Backbone interact. energy: -0.056 local terms energy: -235.274234 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -634.519844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.519844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.519844 (E_RNA) where: Base-Base interactions energy: -424.559 where: short stacking energy: -196.629 Base-Backbone interact. energy: 1.041 local terms energy: -211.002450 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -581.714657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.714657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.714657 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -160.740 Base-Backbone interact. energy: 0.062 local terms energy: -205.592984 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -485.999244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.999244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.999244 (E_RNA) where: Base-Base interactions energy: -284.650 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.748 local terms energy: -200.601134 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -387.510581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.510581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.510581 (E_RNA) where: Base-Base interactions energy: -206.895 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.819 local terms energy: -179.796987 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -321.217419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.217419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.217419 (E_RNA) where: Base-Base interactions energy: -167.179 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.296 local terms energy: -153.742552 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -304.957445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.957445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.957445 (E_RNA) where: Base-Base interactions energy: -168.245 where: short stacking energy: -94.218 Base-Backbone interact. energy: -3.392 local terms energy: -133.319828 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -197.488627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.488627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.488627 (E_RNA) where: Base-Base interactions energy: -69.652 where: short stacking energy: -55.669 Base-Backbone interact. energy: -0.501 local terms energy: -127.335648 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -756.009275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.009275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.009275 (E_RNA) where: Base-Base interactions energy: -513.664 where: short stacking energy: -230.987 Base-Backbone interact. energy: -0.034 local terms energy: -242.311213 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -70.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -744.107163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.107163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.107163 (E_RNA) where: Base-Base interactions energy: -497.538 where: short stacking energy: -226.385 Base-Backbone interact. energy: 0.362 local terms energy: -246.930885 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -36.668 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -701.174759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.174759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.174759 (E_RNA) where: Base-Base interactions energy: -471.404 where: short stacking energy: -221.893 Base-Backbone interact. energy: -0.955 local terms energy: -228.815810 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -66.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -699.836933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.836933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.836933 (E_RNA) where: Base-Base interactions energy: -463.102 where: short stacking energy: -213.422 Base-Backbone interact. energy: -0.322 local terms energy: -236.412829 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -66.796 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: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -580.928244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.928244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.928244 (E_RNA) where: Base-Base interactions energy: -364.805 where: short stacking energy: -163.302 Base-Backbone interact. energy: 1.480 local terms energy: -217.603646 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -474.777288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.777288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.777288 (E_RNA) where: Base-Base interactions energy: -281.205 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.232 local terms energy: -193.340843 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -28.811 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: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -354.891513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.891513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.891513 (E_RNA) where: Base-Base interactions energy: -204.536 where: short stacking energy: -109.723 Base-Backbone interact. energy: -1.022 local terms energy: -149.333703 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -28.847 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: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -279.443179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.443179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.443179 (E_RNA) where: Base-Base interactions energy: -126.989 where: short stacking energy: -74.143 Base-Backbone interact. energy: -1.995 local terms energy: -150.459787 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -1.093 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: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -269.980873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.980873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.980873 (E_RNA) where: Base-Base interactions energy: -125.147 where: short stacking energy: -88.969 Base-Backbone interact. energy: -0.134 local terms energy: -144.700209 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -9.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -196.342886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.342886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.342886 (E_RNA) where: Base-Base interactions energy: -68.036 where: short stacking energy: -58.666 Base-Backbone interact. energy: 1.502 local terms energy: -129.808254 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: 3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -772.776270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.776270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.776270 (E_RNA) where: Base-Base interactions energy: -520.527 where: short stacking energy: -242.140 Base-Backbone interact. energy: -0.399 local terms energy: -251.849584 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -68.668 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -745.040462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.040462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.040462 (E_RNA) where: Base-Base interactions energy: -507.989 where: short stacking energy: -238.014 Base-Backbone interact. energy: -1.086 local terms energy: -235.965440 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -74.285 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: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -710.466739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.466739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.466739 (E_RNA) where: Base-Base interactions energy: -456.308 where: short stacking energy: -215.535 Base-Backbone interact. energy: -0.844 local terms energy: -253.314972 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -71.434 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -700.391731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.391731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.391731 (E_RNA) where: Base-Base interactions energy: -474.133 where: short stacking energy: -219.164 Base-Backbone interact. energy: -0.969 local terms energy: -225.289666 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -66.988 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: 211 Temperature: 1.100000 Total energy: -576.626791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.626791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.626791 (E_RNA) where: Base-Base interactions energy: -359.335 where: short stacking energy: -152.901 Base-Backbone interact. energy: -3.167 local terms energy: -214.125426 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -467.023819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.023819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.023819 (E_RNA) where: Base-Base interactions energy: -288.847 where: short stacking energy: -164.980 Base-Backbone interact. energy: 0.970 local terms energy: -179.146735 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -297.715572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.715572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.715572 (E_RNA) where: Base-Base interactions energy: -148.965 where: short stacking energy: -96.654 Base-Backbone interact. energy: 2.942 local terms energy: -151.692833 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -21.098 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: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -270.466073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.466073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.466073 (E_RNA) where: Base-Base interactions energy: -115.204 where: short stacking energy: -73.485 Base-Backbone interact. energy: -0.753 local terms energy: -154.508976 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -259.301741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.301741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.301741 (E_RNA) where: Base-Base interactions energy: -122.821 where: short stacking energy: -71.090 Base-Backbone interact. energy: -0.033 local terms energy: -136.447948 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -215.073615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.073615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.073615 (E_RNA) where: Base-Base interactions energy: -97.115 where: short stacking energy: -83.947 Base-Backbone interact. energy: 1.263 local terms energy: -119.221360 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -3.102 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: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -778.614848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.614848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.614848 (E_RNA) where: Base-Base interactions energy: -526.331 where: short stacking energy: -237.096 Base-Backbone interact. energy: -0.169 local terms energy: -252.114123 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -37.033 tors. eta vs tors. theta energy: -76.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -725.704883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.704883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.704883 (E_RNA) where: Base-Base interactions energy: -473.538 where: short stacking energy: -218.771 Base-Backbone interact. energy: -0.948 local terms energy: -251.218978 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -37.240 tors. eta vs tors. theta energy: -65.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -712.574551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.574551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.574551 (E_RNA) where: Base-Base interactions energy: -467.213 where: short stacking energy: -239.152 Base-Backbone interact. energy: -1.084 local terms energy: -244.277829 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -53.880 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -73.465 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: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -690.550545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.550545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.550545 (E_RNA) where: Base-Base interactions energy: -487.474 where: short stacking energy: -215.885 Base-Backbone interact. energy: -0.449 local terms energy: -202.627349 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -70.548 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -573.438547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438547 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.535 local terms energy: -186.187548 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -431.511142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.511142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.511142 (E_RNA) where: Base-Base interactions energy: -257.403 where: short stacking energy: -130.956 Base-Backbone interact. energy: -0.469 local terms energy: -173.639337 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -29.577 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: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -350.318597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.318597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.318597 (E_RNA) where: Base-Base interactions energy: -189.491 where: short stacking energy: -114.670 Base-Backbone interact. energy: -1.013 local terms energy: -159.814577 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -27.848 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: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -304.401787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.401787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.401787 (E_RNA) where: Base-Base interactions energy: -146.209 where: short stacking energy: -96.763 Base-Backbone interact. energy: -0.269 local terms energy: -157.924223 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -198.717985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.717985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.717985 (E_RNA) where: Base-Base interactions energy: -75.155 where: short stacking energy: -64.101 Base-Backbone interact. energy: -0.989 local terms energy: -122.574466 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -4.231 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -202.857711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.857711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.857711 (E_RNA) where: Base-Base interactions energy: -79.383 where: short stacking energy: -62.158 Base-Backbone interact. energy: 1.063 local terms energy: -124.538154 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: 9.457 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: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -792.495500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.495500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.495500 (E_RNA) where: Base-Base interactions energy: -527.468 where: short stacking energy: -239.599 Base-Backbone interact. energy: -0.642 local terms energy: -264.386009 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -47.349 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -74.383 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -719.587771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.587771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.587771 (E_RNA) where: Base-Base interactions energy: -470.099 where: short stacking energy: -232.889 Base-Backbone interact. energy: -0.050 local terms energy: -249.438479 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -79.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -711.068985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.068985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.068985 (E_RNA) where: Base-Base interactions energy: -482.048 where: short stacking energy: -218.468 Base-Backbone interact. energy: 0.355 local terms energy: -229.375876 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -694.469514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.469514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.469514 (E_RNA) where: Base-Base interactions energy: -468.616 where: short stacking energy: -213.316 Base-Backbone interact. energy: -1.193 local terms energy: -224.659710 where: bonds (distance) C4'-P energy: -41.380 bonds (distance) P-C4' energy: -50.547 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -549.816571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.816571 (E_RNA) where: Base-Base interactions energy: -351.474 where: short stacking energy: -161.235 Base-Backbone interact. energy: 0.385 local terms energy: -198.727029 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -23.981 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: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -435.966724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.966724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.966724 (E_RNA) where: Base-Base interactions energy: -256.341 where: short stacking energy: -136.989 Base-Backbone interact. energy: -0.224 local terms energy: -179.402114 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -16.825 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: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -332.703849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.703849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.703849 (E_RNA) where: Base-Base interactions energy: -187.335 where: short stacking energy: -98.889 Base-Backbone interact. energy: -0.365 local terms energy: -145.004110 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -312.033381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.033381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.033381 (E_RNA) where: Base-Base interactions energy: -151.238 where: short stacking energy: -101.226 Base-Backbone interact. energy: -0.343 local terms energy: -160.452061 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -16.549 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: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -211.040005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.040005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.040005 (E_RNA) where: Base-Base interactions energy: -79.675 where: short stacking energy: -51.973 Base-Backbone interact. energy: 0.205 local terms energy: -131.570459 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -188.877884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.877884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.877884 (E_RNA) where: Base-Base interactions energy: -59.496 where: short stacking energy: -41.105 Base-Backbone interact. energy: -0.132 local terms energy: -129.250730 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: 9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -788.706396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.706396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.706396 (E_RNA) where: Base-Base interactions energy: -535.138 where: short stacking energy: -232.869 Base-Backbone interact. energy: -0.586 local terms energy: -252.982517 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -56.154 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -65.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -731.662194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.662194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.662194 (E_RNA) where: Base-Base interactions energy: -471.210 where: short stacking energy: -222.222 Base-Backbone interact. energy: -0.204 local terms energy: -260.248065 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -66.503 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: 214 Temperature: 1.000000 Total energy: -721.187456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.187456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.187456 (E_RNA) where: Base-Base interactions energy: -487.651 where: short stacking energy: -226.607 Base-Backbone interact. energy: -0.172 local terms energy: -233.364406 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -66.970 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -702.794540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.794540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.794540 (E_RNA) where: Base-Base interactions energy: -463.632 where: short stacking energy: -209.718 Base-Backbone interact. energy: -0.572 local terms energy: -238.590789 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -70.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -558.645488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.645488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.645488 (E_RNA) where: Base-Base interactions energy: -367.362 where: short stacking energy: -181.484 Base-Backbone interact. energy: -0.818 local terms energy: -190.465755 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -477.400659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.400659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.400659 (E_RNA) where: Base-Base interactions energy: -280.055 where: short stacking energy: -139.556 Base-Backbone interact. energy: -1.417 local terms energy: -195.929014 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -41.411 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -296.763864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.763864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.763864 (E_RNA) where: Base-Base interactions energy: -157.158 where: short stacking energy: -89.836 Base-Backbone interact. energy: 0.181 local terms energy: -139.786510 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -15.351 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: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -307.694557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.694557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.694557 (E_RNA) where: Base-Base interactions energy: -178.097 where: short stacking energy: -97.603 Base-Backbone interact. energy: -1.436 local terms energy: -128.161616 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -225.024451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.024451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.024451 (E_RNA) where: Base-Base interactions energy: -100.817 where: short stacking energy: -72.288 Base-Backbone interact. energy: 1.084 local terms energy: -125.291094 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -191.699087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.699087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.699087 (E_RNA) where: Base-Base interactions energy: -72.268 where: short stacking energy: -61.048 Base-Backbone interact. energy: -0.252 local terms energy: -119.179359 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: 1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -768.369390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.369390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.369390 (E_RNA) where: Base-Base interactions energy: -526.459 where: short stacking energy: -222.622 Base-Backbone interact. energy: 0.495 local terms energy: -242.405205 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -44.228 tors. eta vs tors. theta energy: -69.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -723.333065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.333065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.333065 (E_RNA) where: Base-Base interactions energy: -472.884 where: short stacking energy: -238.708 Base-Backbone interact. energy: -0.395 local terms energy: -250.053463 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -724.365662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.365662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.365662 (E_RNA) where: Base-Base interactions energy: -507.308 where: short stacking energy: -240.982 Base-Backbone interact. energy: -0.342 local terms energy: -216.715452 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -705.735798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.735798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.735798 (E_RNA) where: Base-Base interactions energy: -478.016 where: short stacking energy: -220.452 Base-Backbone interact. energy: -0.200 local terms energy: -227.519673 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -540.365670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.365670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.365670 (E_RNA) where: Base-Base interactions energy: -339.558 where: short stacking energy: -159.225 Base-Backbone interact. energy: 2.530 local terms energy: -203.337844 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -46.683 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: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -477.771051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.771051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.771051 (E_RNA) where: Base-Base interactions energy: -295.963 where: short stacking energy: -141.337 Base-Backbone interact. energy: 1.974 local terms energy: -183.782011 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -290.733664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.733664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.733664 (E_RNA) where: Base-Base interactions energy: -138.806 where: short stacking energy: -91.055 Base-Backbone interact. energy: -0.185 local terms energy: -151.742902 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -17.059 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: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -332.405835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.405835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.405835 (E_RNA) where: Base-Base interactions energy: -181.721 where: short stacking energy: -107.268 Base-Backbone interact. energy: 0.358 local terms energy: -151.043738 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -217.347598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.347598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.347598 (E_RNA) where: Base-Base interactions energy: -79.029 where: short stacking energy: -58.610 Base-Backbone interact. energy: -0.162 local terms energy: -138.156231 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -22.323 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: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -201.949626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.949626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.949626 (E_RNA) where: Base-Base interactions energy: -73.001 where: short stacking energy: -67.631 Base-Backbone interact. energy: -0.639 local terms energy: -128.309848 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -3.588 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: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -791.166474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.166474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.166474 (E_RNA) where: Base-Base interactions energy: -541.505 where: short stacking energy: -234.127 Base-Backbone interact. energy: 1.621 local terms energy: -251.282690 where: bonds (distance) C4'-P energy: -49.457 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -722.082784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.082784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.082784 (E_RNA) where: Base-Base interactions energy: -480.927 where: short stacking energy: -236.311 Base-Backbone interact. energy: -0.054 local terms energy: -241.101242 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -71.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -707.738377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.738377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.738377 (E_RNA) where: Base-Base interactions energy: -470.858 where: short stacking energy: -217.483 Base-Backbone interact. energy: -1.220 local terms energy: -235.660993 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -66.535 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -715.207531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.207531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.207531 (E_RNA) where: Base-Base interactions energy: -475.410 where: short stacking energy: -213.637 Base-Backbone interact. energy: 1.193 local terms energy: -240.990125 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -63.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -562.386442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.386442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.386442 (E_RNA) where: Base-Base interactions energy: -352.016 where: short stacking energy: -179.569 Base-Backbone interact. energy: -0.077 local terms energy: -210.293336 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -439.635631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.635631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.635631 (E_RNA) where: Base-Base interactions energy: -257.745 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.835 local terms energy: -181.055405 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -28.761 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: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -359.491560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.491560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.491560 (E_RNA) where: Base-Base interactions energy: -192.920 where: short stacking energy: -105.740 Base-Backbone interact. energy: -0.301 local terms energy: -166.271008 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -259.208903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.208903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.208903 (E_RNA) where: Base-Base interactions energy: -107.345 where: short stacking energy: -63.498 Base-Backbone interact. energy: -1.206 local terms energy: -150.658153 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: 3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -221.216021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.216021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.216021 (E_RNA) where: Base-Base interactions energy: -105.018 where: short stacking energy: -61.592 Base-Backbone interact. energy: -0.511 local terms energy: -115.687270 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: 4.789 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -189.057915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.057915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.057915 (E_RNA) where: Base-Base interactions energy: -67.107 where: short stacking energy: -62.333 Base-Backbone interact. energy: 0.415 local terms energy: -122.366229 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: 3.284 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: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -787.282152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.282152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.282152 (E_RNA) where: Base-Base interactions energy: -539.539 where: short stacking energy: -235.197 Base-Backbone interact. energy: -0.512 local terms energy: -247.231189 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -72.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -726.012024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.012024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.012024 (E_RNA) where: Base-Base interactions energy: -481.536 where: short stacking energy: -240.942 Base-Backbone interact. energy: 0.758 local terms energy: -245.234408 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -73.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -704.257632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.257632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.257632 (E_RNA) where: Base-Base interactions energy: -464.446 where: short stacking energy: -215.028 Base-Backbone interact. energy: -0.868 local terms energy: -238.943475 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -705.242673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.242673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.242673 (E_RNA) where: Base-Base interactions energy: -483.115 where: short stacking energy: -222.902 Base-Backbone interact. energy: 1.725 local terms energy: -223.852258 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -68.659 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -572.358498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.358498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.358498 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -172.810 Base-Backbone interact. energy: 0.569 local terms energy: -207.080912 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -46.081 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: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -469.519719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.519719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.519719 (E_RNA) where: Base-Base interactions energy: -292.827 where: short stacking energy: -135.698 Base-Backbone interact. energy: -0.282 local terms energy: -176.411447 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -355.690755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.690755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.690755 (E_RNA) where: Base-Base interactions energy: -193.039 where: short stacking energy: -108.598 Base-Backbone interact. energy: -0.448 local terms energy: -162.203650 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -286.994562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.994562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.994562 (E_RNA) where: Base-Base interactions energy: -143.694 where: short stacking energy: -84.478 Base-Backbone interact. energy: 0.136 local terms energy: -143.436502 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -200.348940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.348940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.348940 (E_RNA) where: Base-Base interactions energy: -92.616 where: short stacking energy: -45.107 Base-Backbone interact. energy: 0.464 local terms energy: -108.197092 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: 6.629 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: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -209.132792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.132792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.132792 (E_RNA) where: Base-Base interactions energy: -81.439 where: short stacking energy: -58.145 Base-Backbone interact. energy: -0.200 local terms energy: -127.493688 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: 8.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -766.868854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.868854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.868854 (E_RNA) where: Base-Base interactions energy: -510.220 where: short stacking energy: -225.407 Base-Backbone interact. energy: -0.427 local terms energy: -256.222608 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -74.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -738.252760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.252760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.252760 (E_RNA) where: Base-Base interactions energy: -477.607 where: short stacking energy: -236.008 Base-Backbone interact. energy: -0.051 local terms energy: -260.595155 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -54.430 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -75.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -724.173342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.173342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.173342 (E_RNA) where: Base-Base interactions energy: -482.366 where: short stacking energy: -224.186 Base-Backbone interact. energy: 0.422 local terms energy: -242.229482 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -35.876 tors. eta vs tors. theta energy: -69.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -681.978097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.978097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.978097 (E_RNA) where: Base-Base interactions energy: -460.114 where: short stacking energy: -205.106 Base-Backbone interact. energy: -0.049 local terms energy: -221.815835 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -62.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -588.918432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.918432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.918432 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -174.324 Base-Backbone interact. energy: -0.774 local terms energy: -199.481515 where: bonds (distance) C4'-P energy: -36.632 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -469.033386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.033386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.033386 (E_RNA) where: Base-Base interactions energy: -279.917 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.430 local terms energy: -188.686465 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -25.785 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: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -367.991699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.991699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.991699 (E_RNA) where: Base-Base interactions energy: -203.487 where: short stacking energy: -117.129 Base-Backbone interact. energy: -0.512 local terms energy: -163.992502 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -297.296103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.296103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.296103 (E_RNA) where: Base-Base interactions energy: -139.747 where: short stacking energy: -88.198 Base-Backbone interact. energy: -0.616 local terms energy: -156.933761 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -270.928203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.928203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.928203 (E_RNA) where: Base-Base interactions energy: -125.372 where: short stacking energy: -73.089 Base-Backbone interact. energy: -0.750 local terms energy: -144.805472 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -45.748 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -197.830447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.830447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.830447 (E_RNA) where: Base-Base interactions energy: -61.644 where: short stacking energy: -51.934 Base-Backbone interact. energy: -0.955 local terms energy: -135.230606 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -35.916 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: 0.450 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: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -768.466975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.466975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.466975 (E_RNA) where: Base-Base interactions energy: -515.172 where: short stacking energy: -236.628 Base-Backbone interact. energy: -0.595 local terms energy: -252.700697 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -738.605899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.605899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.605899 (E_RNA) where: Base-Base interactions energy: -495.352 where: short stacking energy: -236.180 Base-Backbone interact. energy: -0.078 local terms energy: -243.175642 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -67.004 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: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -696.347765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.347765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.347765 (E_RNA) where: Base-Base interactions energy: -463.191 where: short stacking energy: -225.211 Base-Backbone interact. energy: -1.831 local terms energy: -231.326247 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -66.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -707.042298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.042298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.042298 (E_RNA) where: Base-Base interactions energy: -478.491 where: short stacking energy: -217.216 Base-Backbone interact. energy: -0.742 local terms energy: -227.809621 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -59.053 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -593.043471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.043471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.043471 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -185.510 Base-Backbone interact. energy: -0.580 local terms energy: -205.753875 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -458.788201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.788201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.788201 (E_RNA) where: Base-Base interactions energy: -270.534 where: short stacking energy: -137.989 Base-Backbone interact. energy: 0.970 local terms energy: -189.224832 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -360.061469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.061469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.061469 (E_RNA) where: Base-Base interactions energy: -188.131 where: short stacking energy: -105.666 Base-Backbone interact. energy: 2.179 local terms energy: -174.110115 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -272.157955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.157955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.157955 (E_RNA) where: Base-Base interactions energy: -123.504 where: short stacking energy: -80.762 Base-Backbone interact. energy: -1.271 local terms energy: -147.382538 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -10.833 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: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -264.222410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.222410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.222410 (E_RNA) where: Base-Base interactions energy: -119.549 where: short stacking energy: -75.995 Base-Backbone interact. energy: -1.719 local terms energy: -142.953986 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -211.762290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.762290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.762290 (E_RNA) where: Base-Base interactions energy: -76.043 where: short stacking energy: -64.535 Base-Backbone interact. energy: -0.481 local terms energy: -135.238791 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: 2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -779.050753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.050753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.050753 (E_RNA) where: Base-Base interactions energy: -529.736 where: short stacking energy: -237.602 Base-Backbone interact. energy: -0.526 local terms energy: -248.788873 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -69.696 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -741.847080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.847080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.847080 (E_RNA) where: Base-Base interactions energy: -495.641 where: short stacking energy: -228.486 Base-Backbone interact. energy: -0.785 local terms energy: -245.421398 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -71.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -707.878745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.878745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.878745 (E_RNA) where: Base-Base interactions energy: -472.892 where: short stacking energy: -213.801 Base-Backbone interact. energy: -1.114 local terms energy: -233.873042 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -686.131265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.131265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.131265 (E_RNA) where: Base-Base interactions energy: -454.708 where: short stacking energy: -218.016 Base-Backbone interact. energy: -0.498 local terms energy: -230.925171 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -600.511776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.511776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.511776 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -186.241 Base-Backbone interact. energy: -0.524 local terms energy: -199.530303 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -487.097479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.097479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.097479 (E_RNA) where: Base-Base interactions energy: -290.671 where: short stacking energy: -162.592 Base-Backbone interact. energy: 0.698 local terms energy: -197.124664 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -351.137768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.137768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.137768 (E_RNA) where: Base-Base interactions energy: -184.407 where: short stacking energy: -107.211 Base-Backbone interact. energy: -0.316 local terms energy: -166.415459 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -261.180478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.180478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.180478 (E_RNA) where: Base-Base interactions energy: -134.156 where: short stacking energy: -84.539 Base-Backbone interact. energy: -0.634 local terms energy: -126.390477 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -268.897653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.897653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.897653 (E_RNA) where: Base-Base interactions energy: -125.509 where: short stacking energy: -76.397 Base-Backbone interact. energy: 3.965 local terms energy: -147.353868 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -38.523 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -199.716369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.716369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.716369 (E_RNA) where: Base-Base interactions energy: -69.243 where: short stacking energy: -52.081 Base-Backbone interact. energy: 0.410 local terms energy: -130.883373 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: 10.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -778.649431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.649431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.649431 (E_RNA) where: Base-Base interactions energy: -544.434 where: short stacking energy: -240.883 Base-Backbone interact. energy: -1.656 local terms energy: -232.558657 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -72.808 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -744.824069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.824069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.824069 (E_RNA) where: Base-Base interactions energy: -496.391 where: short stacking energy: -235.091 Base-Backbone interact. energy: -0.330 local terms energy: -248.103222 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -70.835 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -705.528080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.528080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.528080 (E_RNA) where: Base-Base interactions energy: -474.323 where: short stacking energy: -208.194 Base-Backbone interact. energy: 0.175 local terms energy: -231.379792 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -67.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -682.720129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.720129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.720129 (E_RNA) where: Base-Base interactions energy: -459.630 where: short stacking energy: -220.399 Base-Backbone interact. energy: -0.061 local terms energy: -223.028720 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -59.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -555.444641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.444641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.444641 (E_RNA) where: Base-Base interactions energy: -360.984 where: short stacking energy: -169.683 Base-Backbone interact. energy: 0.997 local terms energy: -195.457775 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -488.505058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.505058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.505058 (E_RNA) where: Base-Base interactions energy: -284.291 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.157 local terms energy: -204.057104 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -305.065794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.065794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.065794 (E_RNA) where: Base-Base interactions energy: -146.881 where: short stacking energy: -83.693 Base-Backbone interact. energy: -1.163 local terms energy: -157.021549 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -247.312994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.312994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.312994 (E_RNA) where: Base-Base interactions energy: -96.917 where: short stacking energy: -58.082 Base-Backbone interact. energy: 1.770 local terms energy: -152.166338 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -221.858357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.858357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.858357 (E_RNA) where: Base-Base interactions energy: -73.902 where: short stacking energy: -60.053 Base-Backbone interact. energy: 2.448 local terms energy: -150.403926 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: 1.647 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: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -207.148677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.148677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.148677 (E_RNA) where: Base-Base interactions energy: -84.208 where: short stacking energy: -61.202 Base-Backbone interact. energy: -0.611 local terms energy: -122.329856 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: 2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -779.096582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.096582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.096582 (E_RNA) where: Base-Base interactions energy: -527.789 where: short stacking energy: -228.908 Base-Backbone interact. energy: -1.575 local terms energy: -249.732738 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -71.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -735.125430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.125430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.125430 (E_RNA) where: Base-Base interactions energy: -497.345 where: short stacking energy: -230.448 Base-Backbone interact. energy: -0.290 local terms energy: -237.491092 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -67.002 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: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -710.889021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.889021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.889021 (E_RNA) where: Base-Base interactions energy: -482.722 where: short stacking energy: -208.394 Base-Backbone interact. energy: -0.037 local terms energy: -228.129976 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -60.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -694.790789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.790789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.790789 (E_RNA) where: Base-Base interactions energy: -472.367 where: short stacking energy: -230.872 Base-Backbone interact. energy: -0.765 local terms energy: -221.658751 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -67.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -583.541336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.541336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.541336 (E_RNA) where: Base-Base interactions energy: -371.407 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.200 local terms energy: -211.934395 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -34.799 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: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -463.521410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.521410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.521410 (E_RNA) where: Base-Base interactions energy: -280.089 where: short stacking energy: -146.701 Base-Backbone interact. energy: 1.088 local terms energy: -184.519820 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -310.442737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.442737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.442737 (E_RNA) where: Base-Base interactions energy: -149.780 where: short stacking energy: -94.530 Base-Backbone interact. energy: -1.094 local terms energy: -159.568818 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -221.517238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.517238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.517238 (E_RNA) where: Base-Base interactions energy: -70.479 where: short stacking energy: -58.755 Base-Backbone interact. energy: -0.347 local terms energy: -150.691747 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -29.806 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -224.919910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.919910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.919910 (E_RNA) where: Base-Base interactions energy: -95.991 where: short stacking energy: -73.799 Base-Backbone interact. energy: -2.135 local terms energy: -126.793904 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -4.314 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: 222 Temperature: 1.350000 Total energy: -190.181472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.181472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.181472 (E_RNA) where: Base-Base interactions energy: -61.470 where: short stacking energy: -47.993 Base-Backbone interact. energy: -0.757 local terms energy: -127.954730 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: 3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -782.925476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.925476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.925476 (E_RNA) where: Base-Base interactions energy: -533.881 where: short stacking energy: -227.489 Base-Backbone interact. energy: -1.255 local terms energy: -247.789676 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -67.049 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: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -740.654744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.654744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.654744 (E_RNA) where: Base-Base interactions energy: -501.775 where: short stacking energy: -234.676 Base-Backbone interact. energy: -0.029 local terms energy: -238.850486 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -734.524416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.524416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.524416 (E_RNA) where: Base-Base interactions energy: -493.229 where: short stacking energy: -239.937 Base-Backbone interact. energy: -0.152 local terms energy: -241.143388 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -71.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -680.431540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.431540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.431540 (E_RNA) where: Base-Base interactions energy: -457.984 where: short stacking energy: -221.966 Base-Backbone interact. energy: -0.302 local terms energy: -222.146177 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -46.353 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -65.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -568.440730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.440730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.440730 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -188.706 Base-Backbone interact. energy: -0.468 local terms energy: -191.850481 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -23.277 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: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -482.733422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.733422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.733422 (E_RNA) where: Base-Base interactions energy: -291.753 where: short stacking energy: -169.449 Base-Backbone interact. energy: -1.567 local terms energy: -189.413951 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -340.771548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.771548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.771548 (E_RNA) where: Base-Base interactions energy: -191.284 where: short stacking energy: -119.901 Base-Backbone interact. energy: -0.228 local terms energy: -149.259373 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -38.405 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -221.321556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.321556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.321556 (E_RNA) where: Base-Base interactions energy: -73.217 where: short stacking energy: -60.777 Base-Backbone interact. energy: -0.716 local terms energy: -147.388920 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -1.180 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: 223 Temperature: 1.300000 Total energy: -216.536737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.536737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.536737 (E_RNA) where: Base-Base interactions energy: -73.444 where: short stacking energy: -69.699 Base-Backbone interact. energy: -1.454 local terms energy: -141.638778 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -5.567 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: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -204.382981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.382981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.382981 (E_RNA) where: Base-Base interactions energy: -83.591 where: short stacking energy: -70.421 Base-Backbone interact. energy: -0.450 local terms energy: -120.342218 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -786.305317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.305317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.305317 (E_RNA) where: Base-Base interactions energy: -532.429 where: short stacking energy: -237.268 Base-Backbone interact. energy: -1.289 local terms energy: -252.587674 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -73.879 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: 224 Temperature: 0.950000 Total energy: -738.635959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.635959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.635959 (E_RNA) where: Base-Base interactions energy: -492.016 where: short stacking energy: -216.285 Base-Backbone interact. energy: 3.660 local terms energy: -250.279747 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -732.762049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.762049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.762049 (E_RNA) where: Base-Base interactions energy: -484.724 where: short stacking energy: -228.161 Base-Backbone interact. energy: -0.864 local terms energy: -247.173583 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -49.820 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -68.324 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -676.249808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.249808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.249808 (E_RNA) where: Base-Base interactions energy: -448.180 where: short stacking energy: -212.536 Base-Backbone interact. energy: -0.374 local terms energy: -227.696031 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -69.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -548.620108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.620108 (E_RNA) where: Base-Base interactions energy: -347.541 where: short stacking energy: -178.622 Base-Backbone interact. energy: -0.943 local terms energy: -200.135844 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -475.367373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.367373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.367373 (E_RNA) where: Base-Base interactions energy: -279.493 where: short stacking energy: -148.059 Base-Backbone interact. energy: -0.051 local terms energy: -195.823091 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -360.926439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.926439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.926439 (E_RNA) where: Base-Base interactions energy: -197.951 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.197 local terms energy: -162.778468 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -247.424271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.424271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.424271 (E_RNA) where: Base-Base interactions energy: -118.660 where: short stacking energy: -74.121 Base-Backbone interact. energy: -1.311 local terms energy: -127.454001 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -209.251309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.251309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.251309 (E_RNA) where: Base-Base interactions energy: -82.814 where: short stacking energy: -60.271 Base-Backbone interact. energy: -0.770 local terms energy: -125.667073 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -221.872082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.872082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.872082 (E_RNA) where: Base-Base interactions energy: -90.492 where: short stacking energy: -64.648 Base-Backbone interact. energy: -0.826 local terms energy: -130.553644 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -21.717 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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -767.619336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.619336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.619336 (E_RNA) where: Base-Base interactions energy: -523.254 where: short stacking energy: -227.544 Base-Backbone interact. energy: -0.192 local terms energy: -244.173166 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -71.223 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: 225 Temperature: 0.950000 Total energy: -728.329020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.329020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.329020 (E_RNA) where: Base-Base interactions energy: -478.915 where: short stacking energy: -224.938 Base-Backbone interact. energy: -1.075 local terms energy: -248.339650 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -733.625904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.625904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.625904 (E_RNA) where: Base-Base interactions energy: -495.447 where: short stacking energy: -226.394 Base-Backbone interact. energy: -0.295 local terms energy: -237.884189 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -69.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -648.896385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.896385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.896385 (E_RNA) where: Base-Base interactions energy: -421.248 where: short stacking energy: -200.574 Base-Backbone interact. energy: -1.594 local terms energy: -226.054421 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -67.810 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: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -585.984051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.984051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.984051 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -164.749 Base-Backbone interact. energy: -1.532 local terms energy: -198.801226 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -461.883751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.883751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.883751 (E_RNA) where: Base-Base interactions energy: -273.267 where: short stacking energy: -151.600 Base-Backbone interact. energy: -1.814 local terms energy: -186.802015 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -28.186 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -390.086323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.086323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.086323 (E_RNA) where: Base-Base interactions energy: -215.454 where: short stacking energy: -105.872 Base-Backbone interact. energy: -1.798 local terms energy: -172.834495 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -21.786 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: 225 Temperature: 1.250000 Total energy: -220.090223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.090223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.090223 (E_RNA) where: Base-Base interactions energy: -92.079 where: short stacking energy: -60.729 Base-Backbone interact. energy: 0.933 local terms energy: -128.944676 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -24.829 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -246.275001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.275001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.275001 (E_RNA) where: Base-Base interactions energy: -104.643 where: short stacking energy: -83.343 Base-Backbone interact. energy: 0.246 local terms energy: -141.878117 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -218.293508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.293508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.293508 (E_RNA) where: Base-Base interactions energy: -94.818 where: short stacking energy: -56.736 Base-Backbone interact. energy: -1.078 local terms energy: -122.397694 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: 1.905 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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -787.129040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.129040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.129040 (E_RNA) where: Base-Base interactions energy: -534.444 where: short stacking energy: -237.200 Base-Backbone interact. energy: -0.810 local terms energy: -251.875475 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -75.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -732.458619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.458619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.458619 (E_RNA) where: Base-Base interactions energy: -484.851 where: short stacking energy: -245.120 Base-Backbone interact. energy: -2.281 local terms energy: -245.326769 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -715.706742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.706742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.706742 (E_RNA) where: Base-Base interactions energy: -510.444 where: short stacking energy: -226.397 Base-Backbone interact. energy: -0.805 local terms energy: -204.457874 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -67.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -650.945534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.945534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.945534 (E_RNA) where: Base-Base interactions energy: -445.283 where: short stacking energy: -209.803 Base-Backbone interact. energy: -0.856 local terms energy: -204.805848 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -57.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -551.764120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.764120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.764120 (E_RNA) where: Base-Base interactions energy: -363.984 where: short stacking energy: -172.419 Base-Backbone interact. energy: 0.921 local terms energy: -188.701316 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -44.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -443.674762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.674762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.674762 (E_RNA) where: Base-Base interactions energy: -271.389 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.461 local terms energy: -171.823946 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -430.033709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.033709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.033709 (E_RNA) where: Base-Base interactions energy: -248.479 where: short stacking energy: -116.766 Base-Backbone interact. energy: -0.746 local terms energy: -180.808282 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -20.566 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: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -250.605954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.605954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.605954 (E_RNA) where: Base-Base interactions energy: -124.620 where: short stacking energy: -75.860 Base-Backbone interact. energy: 0.020 local terms energy: -126.006586 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: 5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -222.770945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.770945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.770945 (E_RNA) where: Base-Base interactions energy: -89.701 where: short stacking energy: -84.274 Base-Backbone interact. energy: -0.647 local terms energy: -132.422798 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -16.306 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -195.368457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.368457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.368457 (E_RNA) where: Base-Base interactions energy: -73.022 where: short stacking energy: -71.993 Base-Backbone interact. energy: 1.071 local terms energy: -123.417580 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -11.364 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: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -786.565220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.565220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.565220 (E_RNA) where: Base-Base interactions energy: -537.525 where: short stacking energy: -242.734 Base-Backbone interact. energy: -0.278 local terms energy: -248.762247 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -49.696 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -77.661 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: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -711.768023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.768023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.768023 (E_RNA) where: Base-Base interactions energy: -479.030 where: short stacking energy: -212.500 Base-Backbone interact. energy: 1.685 local terms energy: -234.422989 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -707.185465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.185465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.185465 (E_RNA) where: Base-Base interactions energy: -484.569 where: short stacking energy: -221.589 Base-Backbone interact. energy: -0.409 local terms energy: -222.207681 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -50.710 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -62.535 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: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -669.928728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.928728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.928728 (E_RNA) where: Base-Base interactions energy: -443.232 where: short stacking energy: -214.035 Base-Backbone interact. energy: -0.795 local terms energy: -225.901823 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -583.142978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.142978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142978 (E_RNA) where: Base-Base interactions energy: -362.164 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.991 local terms energy: -219.987412 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -58.410 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: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -481.777232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.777232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.777232 (E_RNA) where: Base-Base interactions energy: -296.987 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.351 local terms energy: -184.438733 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -408.093376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.093376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.093376 (E_RNA) where: Base-Base interactions energy: -243.584 where: short stacking energy: -124.342 Base-Backbone interact. energy: 0.737 local terms energy: -165.246267 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -229.700148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.700148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.700148 (E_RNA) where: Base-Base interactions energy: -90.388 where: short stacking energy: -67.189 Base-Backbone interact. energy: -1.924 local terms energy: -137.387589 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -2.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -214.956716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.956716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.956716 (E_RNA) where: Base-Base interactions energy: -74.134 where: short stacking energy: -70.577 Base-Backbone interact. energy: -0.442 local terms energy: -140.380845 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -205.986340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.986340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.986340 (E_RNA) where: Base-Base interactions energy: -91.096 where: short stacking energy: -69.904 Base-Backbone interact. energy: -0.923 local terms energy: -113.967185 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: 11.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -778.308405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.308405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.308405 (E_RNA) where: Base-Base interactions energy: -513.650 where: short stacking energy: -233.573 Base-Backbone interact. energy: -0.887 local terms energy: -263.771252 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -77.228 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: 228 Temperature: 0.950000 Total energy: -752.727127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.727127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.727127 (E_RNA) where: Base-Base interactions energy: -514.524 where: short stacking energy: -239.077 Base-Backbone interact. energy: -0.235 local terms energy: -237.968292 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -71.147 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -737.447928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.447928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.447928 (E_RNA) where: Base-Base interactions energy: -495.902 where: short stacking energy: -224.306 Base-Backbone interact. energy: -0.493 local terms energy: -241.052413 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -36.918 tors. eta vs tors. theta energy: -69.829 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: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -662.003922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.003922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.003922 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -197.290 Base-Backbone interact. energy: -0.401 local terms energy: -237.212810 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -56.956 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -599.033759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.033759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.033759 (E_RNA) where: Base-Base interactions energy: -388.504 where: short stacking energy: -181.395 Base-Backbone interact. energy: -1.085 local terms energy: -209.445180 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -463.170294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.170294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.170294 (E_RNA) where: Base-Base interactions energy: -276.356 where: short stacking energy: -142.563 Base-Backbone interact. energy: 0.368 local terms energy: -187.182433 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -38.197 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: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -393.321518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.321518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.321518 (E_RNA) where: Base-Base interactions energy: -218.188 where: short stacking energy: -124.105 Base-Backbone interact. energy: -0.536 local terms energy: -174.597129 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -32.601 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: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -267.769676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.769676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.769676 (E_RNA) where: Base-Base interactions energy: -108.992 where: short stacking energy: -84.304 Base-Backbone interact. energy: 0.080 local terms energy: -158.857502 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -218.353597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.353597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.353597 (E_RNA) where: Base-Base interactions energy: -69.143 where: short stacking energy: -53.853 Base-Backbone interact. energy: -2.188 local terms energy: -147.022527 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -37.208 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: 6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -190.299618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.299618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.299618 (E_RNA) where: Base-Base interactions energy: -65.454 where: short stacking energy: -58.488 Base-Backbone interact. energy: 2.017 local terms energy: -126.862334 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: 5.924 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: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -781.905311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.905311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.905311 (E_RNA) where: Base-Base interactions energy: -527.005 where: short stacking energy: -246.990 Base-Backbone interact. energy: -0.647 local terms energy: -254.253773 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -48.048 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -72.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -743.654546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.654546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.654546 (E_RNA) where: Base-Base interactions energy: -504.631 where: short stacking energy: -219.788 Base-Backbone interact. energy: -0.505 local terms energy: -238.518500 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -64.238 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -730.861047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.861047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.861047 (E_RNA) where: Base-Base interactions energy: -494.774 where: short stacking energy: -246.008 Base-Backbone interact. energy: -0.721 local terms energy: -235.366559 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -70.855 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: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -616.432103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.432103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.432103 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -192.840 Base-Backbone interact. energy: -2.005 local terms energy: -215.454946 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -58.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -645.727954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.727954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.727954 (E_RNA) where: Base-Base interactions energy: -425.384 where: short stacking energy: -203.726 Base-Backbone interact. energy: 0.456 local terms energy: -220.800329 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -467.624727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.624727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.624727 (E_RNA) where: Base-Base interactions energy: -296.399 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.284 local terms energy: -170.941728 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -34.263 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: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -413.241293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.241293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.241293 (E_RNA) where: Base-Base interactions energy: -265.840 where: short stacking energy: -120.252 Base-Backbone interact. energy: -1.145 local terms energy: -146.256124 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -262.341184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.341184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.341184 (E_RNA) where: Base-Base interactions energy: -126.480 where: short stacking energy: -91.333 Base-Backbone interact. energy: 0.055 local terms energy: -135.916285 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -2.449 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: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -190.811227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.811227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.811227 (E_RNA) where: Base-Base interactions energy: -69.543 where: short stacking energy: -61.769 Base-Backbone interact. energy: -0.066 local terms energy: -121.202284 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -202.735453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.735453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.735453 (E_RNA) where: Base-Base interactions energy: -57.869 where: short stacking energy: -55.679 Base-Backbone interact. energy: 1.224 local terms energy: -146.091045 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -790.336115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.336115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.336115 (E_RNA) where: Base-Base interactions energy: -537.061 where: short stacking energy: -244.581 Base-Backbone interact. energy: -0.814 local terms energy: -252.460670 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -75.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -741.092220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.092220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.092220 (E_RNA) where: Base-Base interactions energy: -492.677 where: short stacking energy: -220.342 Base-Backbone interact. energy: -1.131 local terms energy: -247.284914 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -40.074 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -70.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -735.177410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.177410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.177410 (E_RNA) where: Base-Base interactions energy: -488.227 where: short stacking energy: -223.751 Base-Backbone interact. energy: -0.579 local terms energy: -246.371076 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -43.103 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -70.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -611.387253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.387253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.387253 (E_RNA) where: Base-Base interactions energy: -384.830 where: short stacking energy: -188.575 Base-Backbone interact. energy: -1.161 local terms energy: -225.397160 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -55.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -645.385227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.385227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.385227 (E_RNA) where: Base-Base interactions energy: -422.720 where: short stacking energy: -193.162 Base-Backbone interact. energy: 0.948 local terms energy: -223.613930 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -49.144 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -63.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -475.641310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.641310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.641310 (E_RNA) where: Base-Base interactions energy: -284.073 where: short stacking energy: -156.169 Base-Backbone interact. energy: 0.067 local terms energy: -191.635007 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -444.502008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.502008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.502008 (E_RNA) where: Base-Base interactions energy: -263.846 where: short stacking energy: -117.792 Base-Backbone interact. energy: -1.031 local terms energy: -179.624691 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -245.950123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.950123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.950123 (E_RNA) where: Base-Base interactions energy: -113.854 where: short stacking energy: -80.540 Base-Backbone interact. energy: -0.414 local terms energy: -131.682578 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -1.478 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: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -215.635821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.635821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.635821 (E_RNA) where: Base-Base interactions energy: -73.953 where: short stacking energy: -69.470 Base-Backbone interact. energy: -1.040 local terms energy: -140.642856 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -37.633 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -11.274 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: 230 Temperature: 1.350000 Total energy: -214.694678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.694678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.694678 (E_RNA) where: Base-Base interactions energy: -68.032 where: short stacking energy: -68.071 Base-Backbone interact. energy: -1.438 local terms energy: -145.224349 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -777.310385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.310385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.310385 (E_RNA) where: Base-Base interactions energy: -525.556 where: short stacking energy: -246.837 Base-Backbone interact. energy: 0.280 local terms energy: -252.033901 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -73.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -740.398695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.398695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.398695 (E_RNA) where: Base-Base interactions energy: -494.061 where: short stacking energy: -242.935 Base-Backbone interact. energy: -0.660 local terms energy: -245.677808 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -70.109 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: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -739.825057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.825057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.825057 (E_RNA) where: Base-Base interactions energy: -502.222 where: short stacking energy: -229.515 Base-Backbone interact. energy: -0.345 local terms energy: -237.258040 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -66.578 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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -700.650731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.650731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.650731 (E_RNA) where: Base-Base interactions energy: -471.337 where: short stacking energy: -223.708 Base-Backbone interact. energy: -0.261 local terms energy: -229.052215 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -70.385 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: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -570.220263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.220263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.220263 (E_RNA) where: Base-Base interactions energy: -367.330 where: short stacking energy: -176.010 Base-Backbone interact. energy: -0.147 local terms energy: -202.744026 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -475.787182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.787182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.787182 (E_RNA) where: Base-Base interactions energy: -272.181 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.221 local terms energy: -203.385346 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -417.216842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.216842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.216842 (E_RNA) where: Base-Base interactions energy: -247.918 where: short stacking energy: -111.318 Base-Backbone interact. energy: 0.478 local terms energy: -169.777460 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -24.122 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: 231 Temperature: 1.250000 Total energy: -227.907570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.907570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.907570 (E_RNA) where: Base-Base interactions energy: -81.392 where: short stacking energy: -66.939 Base-Backbone interact. energy: -0.623 local terms energy: -145.893222 where: bonds (distance) C4'-P energy: -40.531 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: 3.188 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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -207.269939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.269939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.269939 (E_RNA) where: Base-Base interactions energy: -86.306 where: short stacking energy: -60.846 Base-Backbone interact. energy: -1.315 local terms energy: -119.649182 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -15.500 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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -196.066078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.066078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.066078 (E_RNA) where: Base-Base interactions energy: -62.140 where: short stacking energy: -54.790 Base-Backbone interact. energy: 1.605 local terms energy: -135.531028 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: 5.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -776.492262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.492262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.492262 (E_RNA) where: Base-Base interactions energy: -528.102 where: short stacking energy: -241.767 Base-Backbone interact. energy: -1.479 local terms energy: -246.911348 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -48.412 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -73.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -747.979526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.979526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.979526 (E_RNA) where: Base-Base interactions energy: -489.104 where: short stacking energy: -242.542 Base-Backbone interact. energy: -0.629 local terms energy: -258.246547 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -75.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -747.151864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.151864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.151864 (E_RNA) where: Base-Base interactions energy: -508.159 where: short stacking energy: -226.482 Base-Backbone interact. energy: -0.087 local terms energy: -238.905793 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -74.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -686.435824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.435824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.435824 (E_RNA) where: Base-Base interactions energy: -447.138 where: short stacking energy: -210.359 Base-Backbone interact. energy: -0.032 local terms energy: -239.265254 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -63.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -580.707100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.707100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707100 (E_RNA) where: Base-Base interactions energy: -358.515 where: short stacking energy: -184.257 Base-Backbone interact. energy: -0.319 local terms energy: -221.872225 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -53.136 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: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -461.530036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.530036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.530036 (E_RNA) where: Base-Base interactions energy: -280.870 where: short stacking energy: -146.834 Base-Backbone interact. energy: -1.087 local terms energy: -179.573466 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -418.689080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.689080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.689080 (E_RNA) where: Base-Base interactions energy: -256.490 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.801 local terms energy: -161.397826 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -231.777807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.777807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.777807 (E_RNA) where: Base-Base interactions energy: -78.172 where: short stacking energy: -53.095 Base-Backbone interact. energy: -3.600 local terms energy: -150.006330 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -210.706268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.706268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.706268 (E_RNA) where: Base-Base interactions energy: -77.125 where: short stacking energy: -69.725 Base-Backbone interact. energy: -0.000 local terms energy: -133.580747 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -39.350 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -3.202 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: 232 Temperature: 1.350000 Total energy: -186.280966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.280966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.280966 (E_RNA) where: Base-Base interactions energy: -61.940 where: short stacking energy: -54.683 Base-Backbone interact. energy: 0.767 local terms energy: -125.108238 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: 3.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -766.483162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.483162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.483162 (E_RNA) where: Base-Base interactions energy: -525.549 where: short stacking energy: -223.950 Base-Backbone interact. energy: -0.731 local terms energy: -240.203504 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -67.695 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: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -728.848842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.848842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.848842 (E_RNA) where: Base-Base interactions energy: -488.633 where: short stacking energy: -231.549 Base-Backbone interact. energy: 0.119 local terms energy: -240.334838 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -43.631 tors. eta vs tors. theta energy: -65.219 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: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -712.755399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.755399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.755399 (E_RNA) where: Base-Base interactions energy: -476.332 where: short stacking energy: -217.153 Base-Backbone interact. energy: -0.208 local terms energy: -236.214743 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -711.864137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.864137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.864137 (E_RNA) where: Base-Base interactions energy: -480.587 where: short stacking energy: -236.477 Base-Backbone interact. energy: -0.340 local terms energy: -230.937360 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -71.932 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: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -593.709626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.709626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.709626 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -161.827 Base-Backbone interact. energy: 0.828 local terms energy: -214.753252 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -430.652277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.652277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.652277 (E_RNA) where: Base-Base interactions energy: -271.026 where: short stacking energy: -129.927 Base-Backbone interact. energy: -1.909 local terms energy: -157.717633 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -449.357722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.357722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.357722 (E_RNA) where: Base-Base interactions energy: -263.437 where: short stacking energy: -139.443 Base-Backbone interact. energy: -0.316 local terms energy: -185.604893 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -45.364 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -319.109087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.109087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.109087 (E_RNA) where: Base-Base interactions energy: -171.338 where: short stacking energy: -85.914 Base-Backbone interact. energy: -0.921 local terms energy: -146.850084 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -5.380 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: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -252.584197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.584197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.584197 (E_RNA) where: Base-Base interactions energy: -133.082 where: short stacking energy: -75.546 Base-Backbone interact. energy: -0.568 local terms energy: -118.933645 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -1.095 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: 233 Temperature: 1.350000 Total energy: -202.501283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.501283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.501283 (E_RNA) where: Base-Base interactions energy: -80.646 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.376 local terms energy: -121.479286 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -11.336 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: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -757.037263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.037263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.037263 (E_RNA) where: Base-Base interactions energy: -502.111 where: short stacking energy: -247.754 Base-Backbone interact. energy: -0.097 local terms energy: -254.829967 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -72.947 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -757.815494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.815494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.815494 (E_RNA) where: Base-Base interactions energy: -507.397 where: short stacking energy: -221.250 Base-Backbone interact. energy: -1.372 local terms energy: -249.046739 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -702.640044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.640044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.640044 (E_RNA) where: Base-Base interactions energy: -462.785 where: short stacking energy: -220.105 Base-Backbone interact. energy: -0.472 local terms energy: -239.382680 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -70.386 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: 234 Temperature: 1.050000 Total energy: -706.099357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.099357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.099357 (E_RNA) where: Base-Base interactions energy: -477.076 where: short stacking energy: -223.835 Base-Backbone interact. energy: -0.192 local terms energy: -228.831207 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -70.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -594.740421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.740421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740421 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -187.585 Base-Backbone interact. energy: -0.473 local terms energy: -194.059654 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -465.558984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.558984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.558984 (E_RNA) where: Base-Base interactions energy: -282.701 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.236 local terms energy: -182.622217 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -38.389 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: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -461.483507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.483507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.483507 (E_RNA) where: Base-Base interactions energy: -285.699 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.692 local terms energy: -175.092259 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -234.580906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.580906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.580906 (E_RNA) where: Base-Base interactions energy: -88.051 where: short stacking energy: -68.580 Base-Backbone interact. energy: -0.299 local terms energy: -146.230896 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: 2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -228.428715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.428715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.428715 (E_RNA) where: Base-Base interactions energy: -88.273 where: short stacking energy: -85.033 Base-Backbone interact. energy: 0.192 local terms energy: -140.347857 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -13.417 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -211.323958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.323958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.323958 (E_RNA) where: Base-Base interactions energy: -80.097 where: short stacking energy: -70.947 Base-Backbone interact. energy: 0.811 local terms energy: -132.038211 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -757.622173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.622173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.622173 (E_RNA) where: Base-Base interactions energy: -504.722 where: short stacking energy: -236.952 Base-Backbone interact. energy: -0.041 local terms energy: -252.859104 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -40.087 tors. eta vs tors. theta energy: -71.839 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: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -779.070870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.070870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.070870 (E_RNA) where: Base-Base interactions energy: -516.173 where: short stacking energy: -226.703 Base-Backbone interact. energy: -0.755 local terms energy: -262.143199 where: bonds (distance) C4'-P energy: -49.341 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -75.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -699.995783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.995783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.995783 (E_RNA) where: Base-Base interactions energy: -459.704 where: short stacking energy: -238.363 Base-Backbone interact. energy: 1.111 local terms energy: -241.403097 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -78.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -697.723501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.723501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.723501 (E_RNA) where: Base-Base interactions energy: -472.045 where: short stacking energy: -215.421 Base-Backbone interact. energy: 0.858 local terms energy: -226.536404 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -61.167 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: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -606.032654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.032654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.032654 (E_RNA) where: Base-Base interactions energy: -405.212 where: short stacking energy: -186.084 Base-Backbone interact. energy: 0.378 local terms energy: -201.197902 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -460.703422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.703422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.703422 (E_RNA) where: Base-Base interactions energy: -277.959 where: short stacking energy: -143.912 Base-Backbone interact. energy: 1.845 local terms energy: -184.589077 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -383.316132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.316132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.316132 (E_RNA) where: Base-Base interactions energy: -228.762 where: short stacking energy: -124.260 Base-Backbone interact. energy: -1.060 local terms energy: -153.494194 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -15.057 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: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -239.734815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.734815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.734815 (E_RNA) where: Base-Base interactions energy: -96.368 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.738 local terms energy: -142.628572 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -207.584157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.584157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.584157 (E_RNA) where: Base-Base interactions energy: -79.138 where: short stacking energy: -43.740 Base-Backbone interact. energy: -0.808 local terms energy: -127.637650 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: 10.823 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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -188.484027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.484027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.484027 (E_RNA) where: Base-Base interactions energy: -61.429 where: short stacking energy: -45.466 Base-Backbone interact. energy: 2.417 local terms energy: -129.472783 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: 2.343 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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -788.315479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.315479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.315479 (E_RNA) where: Base-Base interactions energy: -524.209 where: short stacking energy: -240.817 Base-Backbone interact. energy: -1.219 local terms energy: -262.887663 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -75.133 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -748.914742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.914742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.914742 (E_RNA) where: Base-Base interactions energy: -501.543 where: short stacking energy: -241.263 Base-Backbone interact. energy: -0.480 local terms energy: -246.892263 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -70.463 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: 236 Temperature: 1.000000 Total energy: -713.640878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.640878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.640878 (E_RNA) where: Base-Base interactions energy: -486.468 where: short stacking energy: -211.646 Base-Backbone interact. energy: -1.186 local terms energy: -225.986734 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -686.892528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.892528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.892528 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -211.609 Base-Backbone interact. energy: -0.315 local terms energy: -241.726629 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -70.274 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -567.185970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.185970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.185970 (E_RNA) where: Base-Base interactions energy: -365.198 where: short stacking energy: -159.495 Base-Backbone interact. energy: -1.515 local terms energy: -200.472826 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -462.124723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.124723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.124723 (E_RNA) where: Base-Base interactions energy: -283.279 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.483 local terms energy: -178.363438 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -239.293532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.293532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.293532 (E_RNA) where: Base-Base interactions energy: -95.538 where: short stacking energy: -86.696 Base-Backbone interact. energy: 0.052 local terms energy: -143.807448 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -399.862976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.862976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.862976 (E_RNA) where: Base-Base interactions energy: -242.800 where: short stacking energy: -120.443 Base-Backbone interact. energy: -0.978 local terms energy: -156.084620 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -22.026 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: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -244.047115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.047115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.047115 (E_RNA) where: Base-Base interactions energy: -102.977 where: short stacking energy: -67.774 Base-Backbone interact. energy: -1.557 local terms energy: -139.512449 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -6.634 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: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -211.696146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.696146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.696146 (E_RNA) where: Base-Base interactions energy: -75.058 where: short stacking energy: -64.462 Base-Backbone interact. energy: -0.755 local terms energy: -135.883916 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -43.146 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -779.652259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.652259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.652259 (E_RNA) where: Base-Base interactions energy: -514.822 where: short stacking energy: -235.941 Base-Backbone interact. energy: -0.396 local terms energy: -264.433595 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -49.568 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -77.682 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: 237 Temperature: 0.950000 Total energy: -742.078335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.078335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.078335 (E_RNA) where: Base-Base interactions energy: -485.498 where: short stacking energy: -236.659 Base-Backbone interact. energy: -0.097 local terms energy: -256.483307 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -73.879 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: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -720.787326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.787326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.787326 (E_RNA) where: Base-Base interactions energy: -485.484 where: short stacking energy: -219.191 Base-Backbone interact. energy: -0.349 local terms energy: -234.954180 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -65.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -700.783137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.783137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.783137 (E_RNA) where: Base-Base interactions energy: -463.820 where: short stacking energy: -218.613 Base-Backbone interact. energy: -0.025 local terms energy: -236.937631 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -69.236 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -573.144108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.144108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.144108 (E_RNA) where: Base-Base interactions energy: -365.671 where: short stacking energy: -160.298 Base-Backbone interact. energy: -1.179 local terms energy: -206.294102 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -466.422468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.422468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.422468 (E_RNA) where: Base-Base interactions energy: -281.062 where: short stacking energy: -146.068 Base-Backbone interact. energy: -0.532 local terms energy: -184.828993 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -31.781 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: 237 Temperature: 1.200000 Total energy: -235.304745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.304745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.304745 (E_RNA) where: Base-Base interactions energy: -89.318 where: short stacking energy: -68.939 Base-Backbone interact. energy: -0.984 local terms energy: -145.002254 where: bonds (distance) C4'-P energy: -42.324 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -37.482 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -357.790979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.790979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.790979 (E_RNA) where: Base-Base interactions energy: -209.699 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.608 local terms energy: -147.483424 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -17.101 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: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -259.740877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.740877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.740877 (E_RNA) where: Base-Base interactions energy: -127.396 where: short stacking energy: -60.944 Base-Backbone interact. energy: -3.275 local terms energy: -129.070313 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -22.264 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -200.439791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.439791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.439791 (E_RNA) where: Base-Base interactions energy: -75.193 where: short stacking energy: -68.504 Base-Backbone interact. energy: 1.019 local terms energy: -126.266082 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.176 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: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -762.947049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.947049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.947049 (E_RNA) where: Base-Base interactions energy: -515.871 where: short stacking energy: -245.674 Base-Backbone interact. energy: -0.102 local terms energy: -246.974349 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -75.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -761.585660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.585660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.585660 (E_RNA) where: Base-Base interactions energy: -514.130 where: short stacking energy: -236.875 Base-Backbone interact. energy: 2.012 local terms energy: -249.467736 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -70.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -730.743309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.743309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.743309 (E_RNA) where: Base-Base interactions energy: -482.439 where: short stacking energy: -226.845 Base-Backbone interact. energy: 0.180 local terms energy: -248.483568 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -71.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -686.317122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.317122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.317122 (E_RNA) where: Base-Base interactions energy: -455.177 where: short stacking energy: -216.805 Base-Backbone interact. energy: 1.277 local terms energy: -232.417254 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -68.151 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: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -569.978093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.978093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978093 (E_RNA) where: Base-Base interactions energy: -358.131 where: short stacking energy: -173.576 Base-Backbone interact. energy: -1.209 local terms energy: -210.637902 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -41.189 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -457.170015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.170015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.170015 (E_RNA) where: Base-Base interactions energy: -286.079 where: short stacking energy: -149.927 Base-Backbone interact. energy: 0.789 local terms energy: -171.879836 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -26.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -371.544211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.544211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.544211 (E_RNA) where: Base-Base interactions energy: -203.092 where: short stacking energy: -115.803 Base-Backbone interact. energy: -0.475 local terms energy: -167.977251 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -231.242714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.242714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.242714 (E_RNA) where: Base-Base interactions energy: -100.853 where: short stacking energy: -92.061 Base-Backbone interact. energy: 0.262 local terms energy: -130.651533 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -258.336595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.336595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.336595 (E_RNA) where: Base-Base interactions energy: -125.503 where: short stacking energy: -79.972 Base-Backbone interact. energy: -0.231 local terms energy: -132.602737 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -42.784 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -8.547 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -220.965082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.965082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.965082 (E_RNA) where: Base-Base interactions energy: -95.666 where: short stacking energy: -53.956 Base-Backbone interact. energy: 0.574 local terms energy: -125.872733 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: 4.364 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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -762.626286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.626286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.626286 (E_RNA) where: Base-Base interactions energy: -502.791 where: short stacking energy: -243.312 Base-Backbone interact. energy: -0.078 local terms energy: -259.757437 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -52.852 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -74.706 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -755.972496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.972496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.972496 (E_RNA) where: Base-Base interactions energy: -512.633 where: short stacking energy: -219.379 Base-Backbone interact. energy: -4.218 local terms energy: -239.120724 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -66.281 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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -719.982128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.982128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.982128 (E_RNA) where: Base-Base interactions energy: -470.135 where: short stacking energy: -210.650 Base-Backbone interact. energy: -0.473 local terms energy: -249.374680 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -61.446 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: 239 Temperature: 1.050000 Total energy: -680.638606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.638606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.638606 (E_RNA) where: Base-Base interactions energy: -447.856 where: short stacking energy: -216.784 Base-Backbone interact. energy: -1.251 local terms energy: -231.532092 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -49.669 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -70.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -558.265821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.265821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.265821 (E_RNA) where: Base-Base interactions energy: -360.635 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.612 local terms energy: -197.018578 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -437.928237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.928237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.928237 (E_RNA) where: Base-Base interactions energy: -259.747 where: short stacking energy: -136.724 Base-Backbone interact. energy: 0.699 local terms energy: -178.880587 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -24.921 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: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -377.032785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.032785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.032785 (E_RNA) where: Base-Base interactions energy: -209.135 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.543 local terms energy: -167.354529 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -264.694080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.694080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.694080 (E_RNA) where: Base-Base interactions energy: -133.621 where: short stacking energy: -85.907 Base-Backbone interact. energy: -0.039 local terms energy: -131.034488 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -5.121 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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -214.635966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.635966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.635966 (E_RNA) where: Base-Base interactions energy: -80.375 where: short stacking energy: -76.362 Base-Backbone interact. energy: 0.593 local terms energy: -134.854714 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -5.621 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: 239 Temperature: 1.350000 Total energy: -205.839710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.839710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.839710 (E_RNA) where: Base-Base interactions energy: -77.620 where: short stacking energy: -61.192 Base-Backbone interact. energy: 0.573 local terms energy: -128.792687 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: 6.572 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: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -772.469670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.469670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.469670 (E_RNA) where: Base-Base interactions energy: -520.003 where: short stacking energy: -236.335 Base-Backbone interact. energy: 0.367 local terms energy: -252.833929 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -73.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -741.799322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.799322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.799322 (E_RNA) where: Base-Base interactions energy: -502.005 where: short stacking energy: -238.966 Base-Backbone interact. energy: -0.344 local terms energy: -239.450244 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -70.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -708.194944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.194944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.194944 (E_RNA) where: Base-Base interactions energy: -468.644 where: short stacking energy: -219.994 Base-Backbone interact. energy: 0.850 local terms energy: -240.400966 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -39.756 tors. eta vs tors. theta energy: -69.617 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: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -692.008319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.008319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.008319 (E_RNA) where: Base-Base interactions energy: -478.665 where: short stacking energy: -203.951 Base-Backbone interact. energy: 1.946 local terms energy: -215.289459 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -57.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -559.826793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.826793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.826793 (E_RNA) where: Base-Base interactions energy: -363.023 where: short stacking energy: -175.914 Base-Backbone interact. energy: -1.310 local terms energy: -195.493951 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -442.545470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.545470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.545470 (E_RNA) where: Base-Base interactions energy: -263.206 where: short stacking energy: -128.565 Base-Backbone interact. energy: 0.805 local terms energy: -180.144356 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -36.755 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: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -379.751541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.751541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.751541 (E_RNA) where: Base-Base interactions energy: -213.742 where: short stacking energy: -107.064 Base-Backbone interact. energy: -0.282 local terms energy: -165.727932 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -19.093 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: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -313.473847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.473847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.473847 (E_RNA) where: Base-Base interactions energy: -153.871 where: short stacking energy: -87.914 Base-Backbone interact. energy: -1.747 local terms energy: -157.856022 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -220.670167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.670167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.670167 (E_RNA) where: Base-Base interactions energy: -77.265 where: short stacking energy: -77.265 Base-Backbone interact. energy: 0.904 local terms energy: -144.309881 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -196.584775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.584775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.584775 (E_RNA) where: Base-Base interactions energy: -69.281 where: short stacking energy: -64.015 Base-Backbone interact. energy: 0.588 local terms energy: -127.891793 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: 5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -782.164655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.164655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.164655 (E_RNA) where: Base-Base interactions energy: -529.783 where: short stacking energy: -249.448 Base-Backbone interact. energy: -0.933 local terms energy: -251.449447 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -71.808 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: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -749.539896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.539896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.539896 (E_RNA) where: Base-Base interactions energy: -506.665 where: short stacking energy: -247.168 Base-Backbone interact. energy: -1.324 local terms energy: -241.549920 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -77.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -686.717064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.717064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.717064 (E_RNA) where: Base-Base interactions energy: -454.436 where: short stacking energy: -218.551 Base-Backbone interact. energy: 0.549 local terms energy: -232.830471 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -65.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -693.567256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.567256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.567256 (E_RNA) where: Base-Base interactions energy: -470.886 where: short stacking energy: -211.412 Base-Backbone interact. energy: 1.316 local terms energy: -223.996661 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -550.870682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.870682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.870682 (E_RNA) where: Base-Base interactions energy: -366.355 where: short stacking energy: -151.896 Base-Backbone interact. energy: 0.240 local terms energy: -184.756191 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -26.230 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: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -388.584331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.584331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.584331 (E_RNA) where: Base-Base interactions energy: -218.284 where: short stacking energy: -111.644 Base-Backbone interact. energy: 0.274 local terms energy: -170.574207 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -431.547361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.547361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.547361 (E_RNA) where: Base-Base interactions energy: -243.767 where: short stacking energy: -120.776 Base-Backbone interact. energy: -0.381 local terms energy: -187.399755 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -232.496602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.496602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.496602 (E_RNA) where: Base-Base interactions energy: -84.165 where: short stacking energy: -74.815 Base-Backbone interact. energy: -1.134 local terms energy: -147.197368 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -310.935268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.935268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.935268 (E_RNA) where: Base-Base interactions energy: -184.704 where: short stacking energy: -90.926 Base-Backbone interact. energy: 0.865 local terms energy: -127.096349 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -2.826 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: 241 Temperature: 1.350000 Total energy: -198.885037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.885037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.885037 (E_RNA) where: Base-Base interactions energy: -80.021 where: short stacking energy: -64.964 Base-Backbone interact. energy: 0.859 local terms energy: -119.723222 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: 2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -775.835780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.835780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.835780 (E_RNA) where: Base-Base interactions energy: -521.971 where: short stacking energy: -233.016 Base-Backbone interact. energy: -1.817 local terms energy: -252.047894 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -73.220 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: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -749.039156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.039156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.039156 (E_RNA) where: Base-Base interactions energy: -498.763 where: short stacking energy: -231.067 Base-Backbone interact. energy: -1.450 local terms energy: -248.825864 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -68.046 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -705.895456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.895456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.895456 (E_RNA) where: Base-Base interactions energy: -463.482 where: short stacking energy: -216.849 Base-Backbone interact. energy: 0.060 local terms energy: -242.473080 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -67.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -696.727678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.727678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.727678 (E_RNA) where: Base-Base interactions energy: -469.003 where: short stacking energy: -211.440 Base-Backbone interact. energy: -0.439 local terms energy: -227.285786 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -61.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -591.685952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.685952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.685952 (E_RNA) where: Base-Base interactions energy: -373.125 where: short stacking energy: -194.516 Base-Backbone interact. energy: -0.301 local terms energy: -218.259213 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -399.214947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.214947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.214947 (E_RNA) where: Base-Base interactions energy: -214.723 where: short stacking energy: -131.339 Base-Backbone interact. energy: -0.494 local terms energy: -183.998478 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -445.499007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.499007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.499007 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -127.064 Base-Backbone interact. energy: -0.304 local terms energy: -178.235459 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -38.181 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -251.697925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.697925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.697925 (E_RNA) where: Base-Base interactions energy: -95.830 where: short stacking energy: -75.603 Base-Backbone interact. energy: 0.285 local terms energy: -156.153336 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -241.178405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.178405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.178405 (E_RNA) where: Base-Base interactions energy: -116.508 where: short stacking energy: -69.534 Base-Backbone interact. energy: -3.282 local terms energy: -121.388648 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: 0.066 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: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -278.834551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.834551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.834551 (E_RNA) where: Base-Base interactions energy: -151.259 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.571 local terms energy: -127.004199 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: 2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -783.962438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.962438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.962438 (E_RNA) where: Base-Base interactions energy: -530.689 where: short stacking energy: -238.470 Base-Backbone interact. energy: -1.322 local terms energy: -251.950888 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -75.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -735.249205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.249205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.249205 (E_RNA) where: Base-Base interactions energy: -501.629 where: short stacking energy: -235.849 Base-Backbone interact. energy: 0.796 local terms energy: -234.416275 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -69.037 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: 243 Temperature: 1.000000 Total energy: -702.245739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.245739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.245739 (E_RNA) where: Base-Base interactions energy: -470.707 where: short stacking energy: -226.389 Base-Backbone interact. energy: -0.045 local terms energy: -231.493699 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -70.170 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -719.868400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.868400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.868400 (E_RNA) where: Base-Base interactions energy: -486.259 where: short stacking energy: -223.108 Base-Backbone interact. energy: -0.430 local terms energy: -233.179082 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -70.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -589.307272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.307272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.307272 (E_RNA) where: Base-Base interactions energy: -385.127 where: short stacking energy: -176.808 Base-Backbone interact. energy: -0.516 local terms energy: -203.664338 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -27.650 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: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -446.307255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.307255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.307255 (E_RNA) where: Base-Base interactions energy: -269.810 where: short stacking energy: -130.197 Base-Backbone interact. energy: -0.738 local terms energy: -175.758894 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -360.230937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.230937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.230937 (E_RNA) where: Base-Base interactions energy: -188.780 where: short stacking energy: -100.476 Base-Backbone interact. energy: -0.687 local terms energy: -170.763742 where: bonds (distance) C4'-P energy: -44.865 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -49.205 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -9.361 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: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -237.316892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.316892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.316892 (E_RNA) where: Base-Base interactions energy: -113.678 where: short stacking energy: -77.086 Base-Backbone interact. energy: -0.730 local terms energy: -122.909075 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -0.563 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: 243 Temperature: 1.300000 Total energy: -230.885435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.885435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.885435 (E_RNA) where: Base-Base interactions energy: -98.705 where: short stacking energy: -81.171 Base-Backbone interact. energy: 0.785 local terms energy: -132.965551 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -262.530173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.530173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.530173 (E_RNA) where: Base-Base interactions energy: -135.242 where: short stacking energy: -62.392 Base-Backbone interact. energy: -1.700 local terms energy: -125.588564 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: 1.776 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: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -770.032542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.032542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.032542 (E_RNA) where: Base-Base interactions energy: -524.437 where: short stacking energy: -232.423 Base-Backbone interact. energy: -0.317 local terms energy: -245.278397 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -736.519663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.519663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.519663 (E_RNA) where: Base-Base interactions energy: -496.678 where: short stacking energy: -236.527 Base-Backbone interact. energy: -0.185 local terms energy: -239.656688 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -741.720887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.720887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.720887 (E_RNA) where: Base-Base interactions energy: -512.681 where: short stacking energy: -237.131 Base-Backbone interact. energy: 1.925 local terms energy: -230.965291 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -71.576 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: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -702.334305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.334305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.334305 (E_RNA) where: Base-Base interactions energy: -474.934 where: short stacking energy: -211.907 Base-Backbone interact. energy: -0.336 local terms energy: -227.064106 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -72.378 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -597.414300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.414300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414300 (E_RNA) where: Base-Base interactions energy: -372.428 where: short stacking energy: -182.363 Base-Backbone interact. energy: 2.474 local terms energy: -227.460089 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -39.979 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -58.603 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: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -469.390554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.390554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.390554 (E_RNA) where: Base-Base interactions energy: -289.893 where: short stacking energy: -144.312 Base-Backbone interact. energy: 0.261 local terms energy: -179.758313 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -40.211 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -353.987762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.987762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.987762 (E_RNA) where: Base-Base interactions energy: -194.014 where: short stacking energy: -103.873 Base-Backbone interact. energy: 0.096 local terms energy: -160.069813 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -44.188 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -19.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -217.315422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.315422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.315422 (E_RNA) where: Base-Base interactions energy: -82.901 where: short stacking energy: -67.114 Base-Backbone interact. energy: 3.768 local terms energy: -138.182250 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -38.660 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -223.582383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.582383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.582383 (E_RNA) where: Base-Base interactions energy: -84.673 where: short stacking energy: -58.751 Base-Backbone interact. energy: -1.036 local terms energy: -137.872527 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -36.319 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -202.664583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.664583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.664583 (E_RNA) where: Base-Base interactions energy: -75.772 where: short stacking energy: -65.770 Base-Backbone interact. energy: -0.909 local terms energy: -125.983588 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: 9.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -771.356542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.356542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.356542 (E_RNA) where: Base-Base interactions energy: -525.807 where: short stacking energy: -228.843 Base-Backbone interact. energy: -0.501 local terms energy: -245.048827 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -73.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -785.151150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.151150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.151150 (E_RNA) where: Base-Base interactions energy: -538.443 where: short stacking energy: -235.007 Base-Backbone interact. energy: -0.619 local terms energy: -246.088580 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -73.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -717.743466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.743466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.743466 (E_RNA) where: Base-Base interactions energy: -472.878 where: short stacking energy: -223.828 Base-Backbone interact. energy: -0.305 local terms energy: -244.559888 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -69.722 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: 245 Temperature: 1.050000 Total energy: -701.881901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.881901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.881901 (E_RNA) where: Base-Base interactions energy: -478.280 where: short stacking energy: -218.190 Base-Backbone interact. energy: -0.135 local terms energy: -223.467811 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -60.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -579.451741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.451741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.451741 (E_RNA) where: Base-Base interactions energy: -367.051 where: short stacking energy: -165.424 Base-Backbone interact. energy: -1.923 local terms energy: -210.478152 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -456.901141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.901141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.901141 (E_RNA) where: Base-Base interactions energy: -275.524 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.828 local terms energy: -180.549589 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -387.179411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.179411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.179411 (E_RNA) where: Base-Base interactions energy: -212.879 where: short stacking energy: -124.573 Base-Backbone interact. energy: -0.256 local terms energy: -174.044463 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -49.395 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -18.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -340.623876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.623876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.623876 (E_RNA) where: Base-Base interactions energy: -182.360 where: short stacking energy: -95.523 Base-Backbone interact. energy: -0.150 local terms energy: -158.113238 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -13.284 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -208.536882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.536882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.536882 (E_RNA) where: Base-Base interactions energy: -58.276 where: short stacking energy: -59.166 Base-Backbone interact. energy: 0.072 local terms energy: -150.332848 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -6.863 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: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -216.768605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.768605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.768605 (E_RNA) where: Base-Base interactions energy: -83.272 where: short stacking energy: -61.354 Base-Backbone interact. energy: 1.139 local terms energy: -134.635435 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -769.982121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.982121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.982121 (E_RNA) where: Base-Base interactions energy: -521.747 where: short stacking energy: -231.068 Base-Backbone interact. energy: -0.353 local terms energy: -247.881995 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -753.881073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.881073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.881073 (E_RNA) where: Base-Base interactions energy: -504.632 where: short stacking energy: -220.815 Base-Backbone interact. energy: -1.634 local terms energy: -247.614959 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -68.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -722.510326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.510326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.510326 (E_RNA) where: Base-Base interactions energy: -479.841 where: short stacking energy: -218.467 Base-Backbone interact. energy: -1.593 local terms energy: -241.076076 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -66.267 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: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -722.435903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.435903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.435903 (E_RNA) where: Base-Base interactions energy: -478.782 where: short stacking energy: -223.572 Base-Backbone interact. energy: -0.260 local terms energy: -243.394098 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -73.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -605.017478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.017478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.017478 (E_RNA) where: Base-Base interactions energy: -398.159 where: short stacking energy: -191.198 Base-Backbone interact. energy: -0.055 local terms energy: -206.804351 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -50.624 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: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -485.854216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.854216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.854216 (E_RNA) where: Base-Base interactions energy: -294.697 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.112 local terms energy: -191.044960 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -32.072 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: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -355.967590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.967590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.967590 (E_RNA) where: Base-Base interactions energy: -182.477 where: short stacking energy: -107.344 Base-Backbone interact. energy: 1.661 local terms energy: -175.151410 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -26.628 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -299.408166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.408166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.408166 (E_RNA) where: Base-Base interactions energy: -154.933 where: short stacking energy: -75.950 Base-Backbone interact. energy: -1.713 local terms energy: -142.762600 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -220.954143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.954143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.954143 (E_RNA) where: Base-Base interactions energy: -77.498 where: short stacking energy: -66.943 Base-Backbone interact. energy: 3.877 local terms energy: -147.333264 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -190.834712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.834712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.834712 (E_RNA) where: Base-Base interactions energy: -69.401 where: short stacking energy: -64.514 Base-Backbone interact. energy: -1.687 local terms energy: -119.746656 where: bonds (distance) C4'-P energy: -38.488 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: 2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -786.432506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.432506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.432506 (E_RNA) where: Base-Base interactions energy: -550.640 where: short stacking energy: -232.818 Base-Backbone interact. energy: -0.317 local terms energy: -235.475948 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -39.538 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -66.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -763.200924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.200924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.200924 (E_RNA) where: Base-Base interactions energy: -520.092 where: short stacking energy: -227.756 Base-Backbone interact. energy: -0.933 local terms energy: -242.175426 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -72.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -722.877984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.877984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.877984 (E_RNA) where: Base-Base interactions energy: -485.664 where: short stacking energy: -226.765 Base-Backbone interact. energy: -0.134 local terms energy: -237.079820 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -66.908 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: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -688.364731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.364731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.364731 (E_RNA) where: Base-Base interactions energy: -463.224 where: short stacking energy: -216.832 Base-Backbone interact. energy: 0.897 local terms energy: -226.037628 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -526.175637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.175637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.175637 (E_RNA) where: Base-Base interactions energy: -345.911 where: short stacking energy: -144.584 Base-Backbone interact. energy: -2.003 local terms energy: -178.261641 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -460.525914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.525914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.525914 (E_RNA) where: Base-Base interactions energy: -269.268 where: short stacking energy: -133.459 Base-Backbone interact. energy: -1.214 local terms energy: -190.044544 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -32.697 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: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -360.674940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.674940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.674940 (E_RNA) where: Base-Base interactions energy: -198.650 where: short stacking energy: -87.090 Base-Backbone interact. energy: -0.105 local terms energy: -161.919580 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -17.377 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: 247 Temperature: 1.250000 Total energy: -329.613045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.613045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.613045 (E_RNA) where: Base-Base interactions energy: -195.435 where: short stacking energy: -92.883 Base-Backbone interact. energy: -0.160 local terms energy: -134.018636 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -214.356134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.356134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.356134 (E_RNA) where: Base-Base interactions energy: -72.622 where: short stacking energy: -54.680 Base-Backbone interact. energy: -0.711 local terms energy: -141.022969 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -3.913 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -204.781964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.781964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.781964 (E_RNA) where: Base-Base interactions energy: -85.317 where: short stacking energy: -59.709 Base-Backbone interact. energy: 5.133 local terms energy: -124.597850 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -774.685838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.685838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.685838 (E_RNA) where: Base-Base interactions energy: -537.519 where: short stacking energy: -225.113 Base-Backbone interact. energy: -0.381 local terms energy: -236.786814 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -55.832 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -68.717 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: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -748.972488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.972488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.972488 (E_RNA) where: Base-Base interactions energy: -511.809 where: short stacking energy: -210.792 Base-Backbone interact. energy: 0.610 local terms energy: -237.774029 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -71.011 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -725.029247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.029247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.029247 (E_RNA) where: Base-Base interactions energy: -487.574 where: short stacking energy: -227.173 Base-Backbone interact. energy: -0.251 local terms energy: -237.204553 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -696.220985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.220985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.220985 (E_RNA) where: Base-Base interactions energy: -456.842 where: short stacking energy: -221.785 Base-Backbone interact. energy: -0.107 local terms energy: -239.272579 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -53.685 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -72.099 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: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -538.777916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.777916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.777916 (E_RNA) where: Base-Base interactions energy: -346.033 where: short stacking energy: -164.153 Base-Backbone interact. energy: 1.696 local terms energy: -194.441366 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -472.842738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.842738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.842738 (E_RNA) where: Base-Base interactions energy: -281.376 where: short stacking energy: -153.481 Base-Backbone interact. energy: -1.088 local terms energy: -190.379449 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -29.388 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: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -369.950637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.950637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.950637 (E_RNA) where: Base-Base interactions energy: -209.735 where: short stacking energy: -109.627 Base-Backbone interact. energy: 0.930 local terms energy: -161.145096 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -336.593104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.593104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.593104 (E_RNA) where: Base-Base interactions energy: -172.709 where: short stacking energy: -107.222 Base-Backbone interact. energy: -0.212 local terms energy: -163.672565 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -222.806362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.806362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.806362 (E_RNA) where: Base-Base interactions energy: -83.416 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.472 local terms energy: -138.918490 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -199.574241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.574241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.574241 (E_RNA) where: Base-Base interactions energy: -54.367 where: short stacking energy: -52.137 Base-Backbone interact. energy: -0.534 local terms energy: -144.673160 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -790.464865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.464865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.464865 (E_RNA) where: Base-Base interactions energy: -550.288 where: short stacking energy: -227.843 Base-Backbone interact. energy: 2.487 local terms energy: -242.663319 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -67.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -751.310819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.310819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.310819 (E_RNA) where: Base-Base interactions energy: -499.368 where: short stacking energy: -238.750 Base-Backbone interact. energy: 0.541 local terms energy: -252.483883 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -74.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -737.584444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.584444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.584444 (E_RNA) where: Base-Base interactions energy: -497.723 where: short stacking energy: -223.006 Base-Backbone interact. energy: -0.714 local terms energy: -239.147007 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -702.533281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.533281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.533281 (E_RNA) where: Base-Base interactions energy: -468.989 where: short stacking energy: -208.512 Base-Backbone interact. energy: -0.057 local terms energy: -233.487518 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -46.637 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -64.896 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: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -551.883896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.883896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.883896 (E_RNA) where: Base-Base interactions energy: -364.287 where: short stacking energy: -162.354 Base-Backbone interact. energy: 0.199 local terms energy: -187.796426 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -36.077 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -476.442225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.442225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.442225 (E_RNA) where: Base-Base interactions energy: -300.186 where: short stacking energy: -147.266 Base-Backbone interact. energy: 2.387 local terms energy: -178.643253 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -29.167 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -402.521129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.521129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.521129 (E_RNA) where: Base-Base interactions energy: -230.866 where: short stacking energy: -114.225 Base-Backbone interact. energy: -0.019 local terms energy: -171.636639 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -332.983842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.983842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.983842 (E_RNA) where: Base-Base interactions energy: -176.053 where: short stacking energy: -103.739 Base-Backbone interact. energy: -1.182 local terms energy: -155.749246 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -217.214350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.214350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.214350 (E_RNA) where: Base-Base interactions energy: -77.526 where: short stacking energy: -65.969 Base-Backbone interact. energy: -0.083 local terms energy: -139.605707 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -227.166824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.166824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.166824 (E_RNA) where: Base-Base interactions energy: -106.686 where: short stacking energy: -76.839 Base-Backbone interact. energy: 3.488 local terms energy: -123.968214 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: 5.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -779.291592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.291592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.291592 (E_RNA) where: Base-Base interactions energy: -533.258 where: short stacking energy: -229.591 Base-Backbone interact. energy: -1.001 local terms energy: -245.032797 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -72.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -735.457127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.457127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.457127 (E_RNA) where: Base-Base interactions energy: -498.731 where: short stacking energy: -234.977 Base-Backbone interact. energy: -0.593 local terms energy: -236.132280 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -44.911 flat angles P-C4'-P energy: -32.800 tors. eta vs tors. theta energy: -68.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -737.648496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.648496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.648496 (E_RNA) where: Base-Base interactions energy: -509.351 where: short stacking energy: -232.654 Base-Backbone interact. energy: -0.173 local terms energy: -228.124771 where: bonds (distance) C4'-P energy: -33.527 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -72.200 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: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -687.064491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.064491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.064491 (E_RNA) where: Base-Base interactions energy: -451.982 where: short stacking energy: -229.440 Base-Backbone interact. energy: -0.784 local terms energy: -234.298611 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -67.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -575.196306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.196306 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -179.752 Base-Backbone interact. energy: -0.755 local terms energy: -202.584613 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -471.028310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.028310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.028310 (E_RNA) where: Base-Base interactions energy: -285.076 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.391 local terms energy: -185.561548 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -21.097 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -420.586054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.586054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.586054 (E_RNA) where: Base-Base interactions energy: -233.923 where: short stacking energy: -134.440 Base-Backbone interact. energy: -1.127 local terms energy: -185.536388 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -22.905 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: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -312.224640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.224640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.224640 (E_RNA) where: Base-Base interactions energy: -165.049 where: short stacking energy: -72.815 Base-Backbone interact. energy: -1.081 local terms energy: -146.094207 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -12.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -222.635308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.635308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.635308 (E_RNA) where: Base-Base interactions energy: -91.358 where: short stacking energy: -64.347 Base-Backbone interact. energy: -0.779 local terms energy: -130.498515 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -1.350 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: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -195.976115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.976115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.976115 (E_RNA) where: Base-Base interactions energy: -80.123 where: short stacking energy: -52.647 Base-Backbone interact. energy: -0.900 local terms energy: -114.952797 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: 8.036 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: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -794.916396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.916396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.916396 (E_RNA) where: Base-Base interactions energy: -549.495 where: short stacking energy: -239.541 Base-Backbone interact. energy: -1.082 local terms energy: -244.339129 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -42.366 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -74.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -754.095309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.095309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.095309 (E_RNA) where: Base-Base interactions energy: -511.060 where: short stacking energy: -228.773 Base-Backbone interact. energy: 0.113 local terms energy: -243.148801 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -52.366 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -70.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -720.918175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.918175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.918175 (E_RNA) where: Base-Base interactions energy: -482.215 where: short stacking energy: -225.416 Base-Backbone interact. energy: -0.505 local terms energy: -238.198098 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -67.026 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: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -697.111157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.111157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.111157 (E_RNA) where: Base-Base interactions energy: -468.355 where: short stacking energy: -230.506 Base-Backbone interact. energy: -0.467 local terms energy: -228.289181 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -67.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -558.274553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.274553 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -151.917 Base-Backbone interact. energy: -1.123 local terms energy: -190.768708 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -38.577 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: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -470.324498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.324498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.324498 (E_RNA) where: Base-Base interactions energy: -295.080 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.541 local terms energy: -174.704191 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -49.417 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -390.584626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.584626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.584626 (E_RNA) where: Base-Base interactions energy: -243.358 where: short stacking energy: -120.450 Base-Backbone interact. energy: -0.534 local terms energy: -146.692904 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -20.657 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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -328.713476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.713476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.713476 (E_RNA) where: Base-Base interactions energy: -170.876 where: short stacking energy: -99.579 Base-Backbone interact. energy: -1.546 local terms energy: -156.290973 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -25.249 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: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -222.654233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.654233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.654233 (E_RNA) where: Base-Base interactions energy: -72.448 where: short stacking energy: -47.987 Base-Backbone interact. energy: -0.407 local terms energy: -149.798990 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -186.473955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.473955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.473955 (E_RNA) where: Base-Base interactions energy: -65.298 where: short stacking energy: -63.920 Base-Backbone interact. energy: -1.380 local terms energy: -119.796054 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -796.980086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.980086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.980086 (E_RNA) where: Base-Base interactions energy: -545.441 where: short stacking energy: -233.060 Base-Backbone interact. energy: -0.416 local terms energy: -251.123294 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -74.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -741.406263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.406263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.406263 (E_RNA) where: Base-Base interactions energy: -504.715 where: short stacking energy: -218.119 Base-Backbone interact. energy: 0.162 local terms energy: -236.853425 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -37.117 tors. eta vs tors. theta energy: -69.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -708.156533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.156533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.156533 (E_RNA) where: Base-Base interactions energy: -466.842 where: short stacking energy: -218.331 Base-Backbone interact. energy: -0.215 local terms energy: -241.099485 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -62.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -676.899223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.899223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.899223 (E_RNA) where: Base-Base interactions energy: -446.166 where: short stacking energy: -198.831 Base-Backbone interact. energy: 0.487 local terms energy: -231.220268 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -64.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -613.898693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.898693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.898693 (E_RNA) where: Base-Base interactions energy: -418.576 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.384 local terms energy: -194.939134 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -524.810049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.810049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.810049 (E_RNA) where: Base-Base interactions energy: -327.201 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.820 local terms energy: -196.789500 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -424.362655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.362655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.362655 (E_RNA) where: Base-Base interactions energy: -257.627 where: short stacking energy: -122.742 Base-Backbone interact. energy: -1.444 local terms energy: -165.291909 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -328.446819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.446819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.446819 (E_RNA) where: Base-Base interactions energy: -170.789 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.510 local terms energy: -157.148114 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -216.719003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.719003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.719003 (E_RNA) where: Base-Base interactions energy: -78.170 where: short stacking energy: -69.558 Base-Backbone interact. energy: -0.535 local terms energy: -138.013982 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: 3.608 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: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -228.136262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.136262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.136262 (E_RNA) where: Base-Base interactions energy: -105.629 where: short stacking energy: -55.243 Base-Backbone interact. energy: 0.777 local terms energy: -123.284312 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: 5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -785.026823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.026823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.026823 (E_RNA) where: Base-Base interactions energy: -545.062 where: short stacking energy: -236.892 Base-Backbone interact. energy: -0.627 local terms energy: -239.337882 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -747.894138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.894138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.894138 (E_RNA) where: Base-Base interactions energy: -501.177 where: short stacking energy: -228.720 Base-Backbone interact. energy: -0.464 local terms energy: -246.253106 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -72.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -730.152770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.152770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.152770 (E_RNA) where: Base-Base interactions energy: -473.372 where: short stacking energy: -215.325 Base-Backbone interact. energy: -0.427 local terms energy: -256.353746 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -74.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -709.184084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.184084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.184084 (E_RNA) where: Base-Base interactions energy: -480.739 where: short stacking energy: -218.959 Base-Backbone interact. energy: -0.277 local terms energy: -228.167730 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -65.001 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: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -607.526311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.526311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.526311 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -175.755 Base-Backbone interact. energy: -0.882 local terms energy: -205.662038 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -526.918676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.918676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.918676 (E_RNA) where: Base-Base interactions energy: -315.216 where: short stacking energy: -138.865 Base-Backbone interact. energy: -0.128 local terms energy: -211.575237 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -40.227 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -392.387830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.387830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.387830 (E_RNA) where: Base-Base interactions energy: -231.078 where: short stacking energy: -105.085 Base-Backbone interact. energy: -0.898 local terms energy: -160.411468 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -41.215 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -339.139712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.139712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.139712 (E_RNA) where: Base-Base interactions energy: -180.198 where: short stacking energy: -108.101 Base-Backbone interact. energy: -0.972 local terms energy: -157.970306 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -227.774826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.774826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.774826 (E_RNA) where: Base-Base interactions energy: -105.129 where: short stacking energy: -65.996 Base-Backbone interact. energy: -0.281 local terms energy: -122.364937 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -23.125 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: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -198.466623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.466623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.466623 (E_RNA) where: Base-Base interactions energy: -92.690 where: short stacking energy: -50.288 Base-Backbone interact. energy: 2.110 local terms energy: -107.887539 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: 16.724 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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -791.222935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.222935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.222935 (E_RNA) where: Base-Base interactions energy: -547.936 where: short stacking energy: -229.109 Base-Backbone interact. energy: -0.465 local terms energy: -242.821623 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -741.278703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.278703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.278703 (E_RNA) where: Base-Base interactions energy: -500.807 where: short stacking energy: -236.614 Base-Backbone interact. energy: -0.209 local terms energy: -240.263017 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -68.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -719.637090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.637090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.637090 (E_RNA) where: Base-Base interactions energy: -487.750 where: short stacking energy: -224.193 Base-Backbone interact. energy: -0.477 local terms energy: -231.409592 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -708.882293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.882293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.882293 (E_RNA) where: Base-Base interactions energy: -488.606 where: short stacking energy: -221.649 Base-Backbone interact. energy: -0.743 local terms energy: -219.533637 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -68.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -608.879687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.879687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.879687 (E_RNA) where: Base-Base interactions energy: -402.193 where: short stacking energy: -181.182 Base-Backbone interact. energy: -0.286 local terms energy: -206.401042 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -468.761691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.761691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.761691 (E_RNA) where: Base-Base interactions energy: -294.528 where: short stacking energy: -145.159 Base-Backbone interact. energy: 2.071 local terms energy: -176.304564 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -479.217377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.217377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.217377 (E_RNA) where: Base-Base interactions energy: -294.728 where: short stacking energy: -147.557 Base-Backbone interact. energy: -0.834 local terms energy: -183.655268 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -34.263 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: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -310.121097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.121097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.121097 (E_RNA) where: Base-Base interactions energy: -164.002 where: short stacking energy: -84.572 Base-Backbone interact. energy: -0.222 local terms energy: -145.897853 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -14.284 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: 254 Temperature: 1.300000 Total energy: -207.548144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.548144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.548144 (E_RNA) where: Base-Base interactions energy: -65.840 where: short stacking energy: -65.881 Base-Backbone interact. energy: -0.425 local terms energy: -141.283382 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: 7.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -203.313767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.313767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.313767 (E_RNA) where: Base-Base interactions energy: -78.952 where: short stacking energy: -70.369 Base-Backbone interact. energy: 1.036 local terms energy: -125.397320 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: 4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -798.617140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.617140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.617140 (E_RNA) where: Base-Base interactions energy: -551.395 where: short stacking energy: -237.539 Base-Backbone interact. energy: 0.406 local terms energy: -247.627958 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -67.161 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -738.819378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.819378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.819378 (E_RNA) where: Base-Base interactions energy: -494.222 where: short stacking energy: -222.373 Base-Backbone interact. energy: -0.277 local terms energy: -244.320323 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -70.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -759.078576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.078576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.078576 (E_RNA) where: Base-Base interactions energy: -521.722 where: short stacking energy: -230.536 Base-Backbone interact. energy: -0.316 local terms energy: -237.040323 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -715.125868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.125868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.125868 (E_RNA) where: Base-Base interactions energy: -473.958 where: short stacking energy: -218.477 Base-Backbone interact. energy: -0.865 local terms energy: -240.302950 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -52.252 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -619.970320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.970320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.970320 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.599 local terms energy: -193.217030 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -27.423 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -474.530724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.530724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.530724 (E_RNA) where: Base-Base interactions energy: -283.680 where: short stacking energy: -145.352 Base-Backbone interact. energy: 0.040 local terms energy: -190.890653 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -30.133 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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -482.917075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.917075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.917075 (E_RNA) where: Base-Base interactions energy: -310.434 where: short stacking energy: -136.996 Base-Backbone interact. energy: -0.161 local terms energy: -172.322197 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -26.084 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: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -308.463262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.463262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.463262 (E_RNA) where: Base-Base interactions energy: -170.995 where: short stacking energy: -85.170 Base-Backbone interact. energy: -3.033 local terms energy: -134.435327 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -9.938 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: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -208.062001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.062001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.062001 (E_RNA) where: Base-Base interactions energy: -68.387 where: short stacking energy: -46.375 Base-Backbone interact. energy: 1.877 local terms energy: -141.551965 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: 2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -197.048720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.048720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.048720 (E_RNA) where: Base-Base interactions energy: -78.506 where: short stacking energy: -71.703 Base-Backbone interact. energy: 0.136 local terms energy: -118.678326 where: bonds (distance) C4'-P energy: -41.967 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -0.311 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: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -784.498398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.498398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.498398 (E_RNA) where: Base-Base interactions energy: -549.122 where: short stacking energy: -242.536 Base-Backbone interact. energy: -0.586 local terms energy: -234.790661 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -71.535 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: 256 Temperature: 0.950000 Total energy: -743.690296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.690296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.690296 (E_RNA) where: Base-Base interactions energy: -501.474 where: short stacking energy: -235.374 Base-Backbone interact. energy: -0.631 local terms energy: -241.585077 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -67.916 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -732.299167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.299167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.299167 (E_RNA) where: Base-Base interactions energy: -502.848 where: short stacking energy: -209.785 Base-Backbone interact. energy: 0.206 local terms energy: -229.657883 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -58.928 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -712.854423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.854423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.854423 (E_RNA) where: Base-Base interactions energy: -469.700 where: short stacking energy: -212.724 Base-Backbone interact. energy: -0.245 local terms energy: -242.909305 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -69.442 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: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -613.890469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.890469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.890469 (E_RNA) where: Base-Base interactions energy: -410.954 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.653 local terms energy: -202.283674 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -42.816 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -461.627400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.627400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.627400 (E_RNA) where: Base-Base interactions energy: -298.650 where: short stacking energy: -138.348 Base-Backbone interact. energy: -0.290 local terms energy: -162.687789 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -487.692001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.692001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.692001 (E_RNA) where: Base-Base interactions energy: -303.443 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.405 local terms energy: -183.844611 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -341.261433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.261433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.261433 (E_RNA) where: Base-Base interactions energy: -180.241 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.980 local terms energy: -160.039759 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -16.979 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: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -224.799102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.799102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.799102 (E_RNA) where: Base-Base interactions energy: -81.963 where: short stacking energy: -80.489 Base-Backbone interact. energy: -0.077 local terms energy: -142.758524 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -208.497328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.497328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.497328 (E_RNA) where: Base-Base interactions energy: -85.503 where: short stacking energy: -51.560 Base-Backbone interact. energy: -0.402 local terms energy: -122.592958 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -18.257 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: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -792.718272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.718272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.718272 (E_RNA) where: Base-Base interactions energy: -562.727 where: short stacking energy: -251.081 Base-Backbone interact. energy: 0.095 local terms energy: -230.086079 where: bonds (distance) C4'-P energy: -40.066 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -72.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -748.014769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.014769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.014769 (E_RNA) where: Base-Base interactions energy: -499.912 where: short stacking energy: -235.092 Base-Backbone interact. energy: 0.250 local terms energy: -248.352784 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -46.086 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -70.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -741.181408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.181408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.181408 (E_RNA) where: Base-Base interactions energy: -510.068 where: short stacking energy: -240.228 Base-Backbone interact. energy: -0.829 local terms energy: -230.284577 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -69.204 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: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -717.476733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.476733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.476733 (E_RNA) where: Base-Base interactions energy: -474.193 where: short stacking energy: -224.580 Base-Backbone interact. energy: -0.270 local terms energy: -243.013895 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -71.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -638.652984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.652984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.652984 (E_RNA) where: Base-Base interactions energy: -452.999 where: short stacking energy: -186.384 Base-Backbone interact. energy: -0.567 local terms energy: -185.087007 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -504.374890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.374890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.374890 (E_RNA) where: Base-Base interactions energy: -327.402 where: short stacking energy: -143.102 Base-Backbone interact. energy: 0.904 local terms energy: -177.876856 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -447.177867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.177867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.177867 (E_RNA) where: Base-Base interactions energy: -260.743 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.506 local terms energy: -185.928425 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -31.594 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: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -335.537211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.537211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.537211 (E_RNA) where: Base-Base interactions energy: -181.230 where: short stacking energy: -102.872 Base-Backbone interact. energy: -0.101 local terms energy: -154.206128 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -15.207 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -259.875500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.875500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.875500 (E_RNA) where: Base-Base interactions energy: -129.330 where: short stacking energy: -76.283 Base-Backbone interact. energy: 0.075 local terms energy: -130.620795 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -15.226 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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -195.092511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.092511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.092511 (E_RNA) where: Base-Base interactions energy: -60.937 where: short stacking energy: -44.334 Base-Backbone interact. energy: 0.209 local terms energy: -134.364214 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: 12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -779.748887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.748887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.748887 (E_RNA) where: Base-Base interactions energy: -528.834 where: short stacking energy: -239.170 Base-Backbone interact. energy: -1.087 local terms energy: -249.828465 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -74.017 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: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -738.550988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.550988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.550988 (E_RNA) where: Base-Base interactions energy: -498.168 where: short stacking energy: -233.576 Base-Backbone interact. energy: -0.405 local terms energy: -239.978478 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -68.461 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: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -734.987668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.987668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.987668 (E_RNA) where: Base-Base interactions energy: -508.999 where: short stacking energy: -211.847 Base-Backbone interact. energy: -0.146 local terms energy: -225.842184 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -63.810 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -728.786386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.786386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.786386 (E_RNA) where: Base-Base interactions energy: -479.733 where: short stacking energy: -214.147 Base-Backbone interact. energy: -0.031 local terms energy: -249.021957 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -73.338 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -641.318340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.318340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.318340 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -182.711 Base-Backbone interact. energy: 1.344 local terms energy: -214.295050 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -451.816849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.816849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.816849 (E_RNA) where: Base-Base interactions energy: -285.696 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.896 local terms energy: -165.224540 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -26.937 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: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -438.663508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.663508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.663508 (E_RNA) where: Base-Base interactions energy: -260.445 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.878 local terms energy: -177.340118 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -295.699141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.699141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.699141 (E_RNA) where: Base-Base interactions energy: -147.323 where: short stacking energy: -83.552 Base-Backbone interact. energy: 0.149 local terms energy: -148.524496 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -11.701 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: 258 Temperature: 1.300000 Total energy: -274.753706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.753706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.753706 (E_RNA) where: Base-Base interactions energy: -119.944 where: short stacking energy: -81.524 Base-Backbone interact. energy: 0.726 local terms energy: -155.535947 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -17.677 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: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -204.651495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.651495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.651495 (E_RNA) where: Base-Base interactions energy: -68.638 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.800 local terms energy: -135.213331 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: 1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -778.963406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.963406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.963406 (E_RNA) where: Base-Base interactions energy: -533.025 where: short stacking energy: -246.709 Base-Backbone interact. energy: -0.505 local terms energy: -245.432761 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -74.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -740.382751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.382751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.382751 (E_RNA) where: Base-Base interactions energy: -506.877 where: short stacking energy: -237.478 Base-Backbone interact. energy: -0.862 local terms energy: -232.643469 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -711.617246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.617246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.617246 (E_RNA) where: Base-Base interactions energy: -478.598 where: short stacking energy: -214.939 Base-Backbone interact. energy: -0.785 local terms energy: -232.234334 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -44.712 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -62.004 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -701.388731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.388731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.388731 (E_RNA) where: Base-Base interactions energy: -479.158 where: short stacking energy: -211.902 Base-Backbone interact. energy: -0.295 local terms energy: -221.935754 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -68.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -633.781255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.781255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.781255 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -175.169 Base-Backbone interact. energy: -1.158 local terms energy: -197.082896 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -485.441900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.441900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.441900 (E_RNA) where: Base-Base interactions energy: -312.140 where: short stacking energy: -135.943 Base-Backbone interact. energy: 5.179 local terms energy: -178.480519 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -28.565 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -426.287616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.287616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.287616 (E_RNA) where: Base-Base interactions energy: -260.918 where: short stacking energy: -132.357 Base-Backbone interact. energy: -0.317 local terms energy: -165.052107 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -305.070999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.070999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.070999 (E_RNA) where: Base-Base interactions energy: -150.978 where: short stacking energy: -92.024 Base-Backbone interact. energy: 1.814 local terms energy: -155.906875 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -268.924831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.924831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.924831 (E_RNA) where: Base-Base interactions energy: -127.246 where: short stacking energy: -81.797 Base-Backbone interact. energy: -0.281 local terms energy: -141.397536 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -5.399 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: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -226.873885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.873885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.873885 (E_RNA) where: Base-Base interactions energy: -96.540 where: short stacking energy: -69.095 Base-Backbone interact. energy: -0.416 local terms energy: -129.917395 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -0.392 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: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -769.316160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.316160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.316160 (E_RNA) where: Base-Base interactions energy: -518.935 where: short stacking energy: -240.640 Base-Backbone interact. energy: -1.577 local terms energy: -248.804099 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -72.888 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -731.203371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.203371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.203371 (E_RNA) where: Base-Base interactions energy: -494.307 where: short stacking energy: -237.625 Base-Backbone interact. energy: -0.129 local terms energy: -236.766426 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -69.390 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: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -724.200225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.200225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.200225 (E_RNA) where: Base-Base interactions energy: -479.951 where: short stacking energy: -218.078 Base-Backbone interact. energy: -0.549 local terms energy: -243.700535 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -63.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -713.494345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.494345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.494345 (E_RNA) where: Base-Base interactions energy: -484.164 where: short stacking energy: -232.046 Base-Backbone interact. energy: -1.341 local terms energy: -227.989041 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -76.664 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -604.529745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.529745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.529745 (E_RNA) where: Base-Base interactions energy: -397.416 where: short stacking energy: -167.902 Base-Backbone interact. energy: -0.767 local terms energy: -206.346677 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -45.715 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -497.913558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.913558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.913558 (E_RNA) where: Base-Base interactions energy: -323.675 where: short stacking energy: -156.366 Base-Backbone interact. energy: -1.764 local terms energy: -172.475208 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -406.477198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.477198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.477198 (E_RNA) where: Base-Base interactions energy: -241.005 where: short stacking energy: -125.198 Base-Backbone interact. energy: 3.432 local terms energy: -168.904034 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -21.372 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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -328.734693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.734693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.734693 (E_RNA) where: Base-Base interactions energy: -192.800 where: short stacking energy: -103.573 Base-Backbone interact. energy: -0.214 local terms energy: -135.721289 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -279.207991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.207991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.207991 (E_RNA) where: Base-Base interactions energy: -127.030 where: short stacking energy: -85.830 Base-Backbone interact. energy: 0.980 local terms energy: -153.158209 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -2.952 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: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -264.121917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.121917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.121917 (E_RNA) where: Base-Base interactions energy: -114.440 where: short stacking energy: -73.665 Base-Backbone interact. energy: -1.856 local terms energy: -147.825530 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -10.988 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: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -780.315425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.315425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.315425 (E_RNA) where: Base-Base interactions energy: -525.162 where: short stacking energy: -244.047 Base-Backbone interact. energy: -0.642 local terms energy: -254.511321 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -732.921569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.921569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.921569 (E_RNA) where: Base-Base interactions energy: -485.292 where: short stacking energy: -215.617 Base-Backbone interact. energy: -0.877 local terms energy: -246.752785 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -33.393 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -738.491300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.491300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.491300 (E_RNA) where: Base-Base interactions energy: -506.940 where: short stacking energy: -235.548 Base-Backbone interact. energy: -0.709 local terms energy: -230.842340 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -71.917 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -697.967805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.967805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.967805 (E_RNA) where: Base-Base interactions energy: -452.965 where: short stacking energy: -208.376 Base-Backbone interact. energy: -0.249 local terms energy: -244.753522 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -617.986577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.986577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.986577 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -175.552 Base-Backbone interact. energy: 1.712 local terms energy: -204.369324 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -508.169171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.169171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.169171 (E_RNA) where: Base-Base interactions energy: -321.822 where: short stacking energy: -141.391 Base-Backbone interact. energy: -0.145 local terms energy: -186.201899 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -35.290 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: 261 Temperature: 1.200000 Total energy: -451.541868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.541868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.541868 (E_RNA) where: Base-Base interactions energy: -283.650 where: short stacking energy: -130.870 Base-Backbone interact. energy: -0.641 local terms energy: -167.251297 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -331.490341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.490341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.490341 (E_RNA) where: Base-Base interactions energy: -174.864 where: short stacking energy: -102.772 Base-Backbone interact. energy: -1.632 local terms energy: -154.993846 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -14.506 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -253.891407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.891407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.891407 (E_RNA) where: Base-Base interactions energy: -108.735 where: short stacking energy: -77.087 Base-Backbone interact. energy: 2.208 local terms energy: -147.365036 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -247.559394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.559394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.559394 (E_RNA) where: Base-Base interactions energy: -110.112 where: short stacking energy: -56.477 Base-Backbone interact. energy: 0.767 local terms energy: -138.214342 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -793.245913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.245913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.245913 (E_RNA) where: Base-Base interactions energy: -539.388 where: short stacking energy: -245.360 Base-Backbone interact. energy: -1.379 local terms energy: -252.479129 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -70.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -705.210132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.210132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.210132 (E_RNA) where: Base-Base interactions energy: -478.764 where: short stacking energy: -216.530 Base-Backbone interact. energy: 0.209 local terms energy: -226.655016 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -67.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -733.290691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.290691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.290691 (E_RNA) where: Base-Base interactions energy: -488.574 where: short stacking energy: -221.275 Base-Backbone interact. energy: -0.089 local terms energy: -244.627880 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -70.807 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -692.317576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.317576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.317576 (E_RNA) where: Base-Base interactions energy: -469.091 where: short stacking energy: -217.056 Base-Backbone interact. energy: -0.483 local terms energy: -222.743199 where: bonds (distance) C4'-P energy: -34.246 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -68.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -530.040592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.040592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.040592 (E_RNA) where: Base-Base interactions energy: -336.724 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.466 local terms energy: -192.850659 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -569.363440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363440 (E_RNA) where: Base-Base interactions energy: -379.701 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.823 local terms energy: -188.839352 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -434.810131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.810131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.810131 (E_RNA) where: Base-Base interactions energy: -272.753 where: short stacking energy: -125.776 Base-Backbone interact. energy: 0.853 local terms energy: -162.910621 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -254.729944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.729944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.729944 (E_RNA) where: Base-Base interactions energy: -113.953 where: short stacking energy: -86.472 Base-Backbone interact. energy: 2.087 local terms energy: -142.864606 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -270.778951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.778951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.778951 (E_RNA) where: Base-Base interactions energy: -122.818 where: short stacking energy: -78.913 Base-Backbone interact. energy: -1.000 local terms energy: -146.961299 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -181.695362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.695362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.695362 (E_RNA) where: Base-Base interactions energy: -67.497 where: short stacking energy: -53.881 Base-Backbone interact. energy: -1.252 local terms energy: -112.945976 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: 4.302 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: 263 Temperature: 0.900000 Total energy: -807.788618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.788618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.788618 (E_RNA) where: Base-Base interactions energy: -558.374 where: short stacking energy: -258.978 Base-Backbone interact. energy: -0.313 local terms energy: -249.101278 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -75.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -727.682427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.682427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.682427 (E_RNA) where: Base-Base interactions energy: -488.516 where: short stacking energy: -223.060 Base-Backbone interact. energy: -0.123 local terms energy: -239.043642 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -60.139 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -697.946049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.946049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.946049 (E_RNA) where: Base-Base interactions energy: -468.999 where: short stacking energy: -213.134 Base-Backbone interact. energy: -0.468 local terms energy: -228.479543 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -60.624 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -695.904065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.904065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.904065 (E_RNA) where: Base-Base interactions energy: -473.422 where: short stacking energy: -222.689 Base-Backbone interact. energy: -0.918 local terms energy: -221.563992 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -64.250 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: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -540.457826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.457826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.457826 (E_RNA) where: Base-Base interactions energy: -342.065 where: short stacking energy: -156.614 Base-Backbone interact. energy: -1.171 local terms energy: -197.221529 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -564.068992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.068992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.068992 (E_RNA) where: Base-Base interactions energy: -354.464 where: short stacking energy: -152.962 Base-Backbone interact. energy: -1.504 local terms energy: -208.100825 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -47.259 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: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -436.945022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.945022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.945022 (E_RNA) where: Base-Base interactions energy: -261.930 where: short stacking energy: -132.432 Base-Backbone interact. energy: -1.707 local terms energy: -173.307966 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -232.018533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.018533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.018533 (E_RNA) where: Base-Base interactions energy: -81.546 where: short stacking energy: -80.635 Base-Backbone interact. energy: 0.666 local terms energy: -151.138899 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -5.487 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: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -216.610101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.610101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.610101 (E_RNA) where: Base-Base interactions energy: -83.666 where: short stacking energy: -74.318 Base-Backbone interact. energy: 0.378 local terms energy: -133.322591 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -5.929 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: 263 Temperature: 1.350000 Total energy: -204.060044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.060044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.060044 (E_RNA) where: Base-Base interactions energy: -62.097 where: short stacking energy: -62.507 Base-Backbone interact. energy: 0.068 local terms energy: -142.031722 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -18.318 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: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -794.217693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.217693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.217693 (E_RNA) where: Base-Base interactions energy: -552.912 where: short stacking energy: -241.371 Base-Backbone interact. energy: -0.039 local terms energy: -241.266597 where: bonds (distance) C4'-P energy: -52.051 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -74.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -749.800916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.800916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.800916 (E_RNA) where: Base-Base interactions energy: -504.644 where: short stacking energy: -225.227 Base-Backbone interact. energy: -0.708 local terms energy: -244.448638 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -29.798 tors. eta vs tors. theta energy: -72.596 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: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -715.196485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.196485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.196485 (E_RNA) where: Base-Base interactions energy: -478.954 where: short stacking energy: -218.646 Base-Backbone interact. energy: 0.322 local terms energy: -236.564761 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -45.154 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -70.412 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: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -693.191420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.191420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.191420 (E_RNA) where: Base-Base interactions energy: -475.265 where: short stacking energy: -221.435 Base-Backbone interact. energy: 0.842 local terms energy: -218.768158 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -63.810 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: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -598.328073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.328073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.328073 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -188.611 Base-Backbone interact. energy: -0.557 local terms energy: -204.177548 where: bonds (distance) C4'-P energy: -34.770 bonds (distance) P-C4' energy: -47.934 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -54.765 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: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -519.520398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.520398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.520398 (E_RNA) where: Base-Base interactions energy: -324.249 where: short stacking energy: -131.774 Base-Backbone interact. energy: 0.678 local terms energy: -195.949765 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -45.156 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -418.908109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.908109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.908109 (E_RNA) where: Base-Base interactions energy: -256.642 where: short stacking energy: -113.051 Base-Backbone interact. energy: -1.211 local terms energy: -161.055678 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -319.272523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.272523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.272523 (E_RNA) where: Base-Base interactions energy: -165.907 where: short stacking energy: -92.343 Base-Backbone interact. energy: -0.720 local terms energy: -152.645435 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -7.824 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: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -233.000329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.000329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.000329 (E_RNA) where: Base-Base interactions energy: -95.304 where: short stacking energy: -54.230 Base-Backbone interact. energy: -5.757 local terms energy: -131.939609 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -202.253843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.253843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.253843 (E_RNA) where: Base-Base interactions energy: -79.557 where: short stacking energy: -65.844 Base-Backbone interact. energy: -0.880 local terms energy: -121.816829 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: 3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -793.535916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.535916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.535916 (E_RNA) where: Base-Base interactions energy: -558.722 where: short stacking energy: -254.681 Base-Backbone interact. energy: -0.429 local terms energy: -234.384580 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -69.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -739.542965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.542965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.542965 (E_RNA) where: Base-Base interactions energy: -499.623 where: short stacking energy: -221.749 Base-Backbone interact. energy: -0.671 local terms energy: -239.248924 where: bonds (distance) C4'-P energy: -45.607 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -65.864 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: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -734.055123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.055123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.055123 (E_RNA) where: Base-Base interactions energy: -483.444 where: short stacking energy: -217.538 Base-Backbone interact. energy: -0.884 local terms energy: -249.727464 where: bonds (distance) C4'-P energy: -41.747 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -49.338 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -77.310 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: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -698.282190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.282190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.282190 (E_RNA) where: Base-Base interactions energy: -463.599 where: short stacking energy: -213.981 Base-Backbone interact. energy: -0.141 local terms energy: -234.542838 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -69.500 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -564.195374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.195374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195374 (E_RNA) where: Base-Base interactions energy: -360.925 where: short stacking energy: -177.329 Base-Backbone interact. energy: -0.394 local terms energy: -202.876003 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -53.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -532.603610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.603610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.603610 (E_RNA) where: Base-Base interactions energy: -339.607 where: short stacking energy: -154.785 Base-Backbone interact. energy: -0.429 local terms energy: -192.567618 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -447.883203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.883203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.883203 (E_RNA) where: Base-Base interactions energy: -277.987 where: short stacking energy: -132.853 Base-Backbone interact. energy: -0.347 local terms energy: -169.549079 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -339.741183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.741183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.741183 (E_RNA) where: Base-Base interactions energy: -179.326 where: short stacking energy: -95.888 Base-Backbone interact. energy: -0.238 local terms energy: -160.177153 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -230.281874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.281874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.281874 (E_RNA) where: Base-Base interactions energy: -93.305 where: short stacking energy: -84.947 Base-Backbone interact. energy: 1.017 local terms energy: -137.994228 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -190.610150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.610150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.610150 (E_RNA) where: Base-Base interactions energy: -57.308 where: short stacking energy: -54.223 Base-Backbone interact. energy: -0.681 local terms energy: -132.621081 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -798.002508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.002508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.002508 (E_RNA) where: Base-Base interactions energy: -569.059 where: short stacking energy: -245.432 Base-Backbone interact. energy: -0.180 local terms energy: -228.763907 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -74.399 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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -764.218809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.218809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.218809 (E_RNA) where: Base-Base interactions energy: -518.186 where: short stacking energy: -235.915 Base-Backbone interact. energy: -0.145 local terms energy: -245.888148 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -68.511 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -735.199609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.199609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.199609 (E_RNA) where: Base-Base interactions energy: -493.984 where: short stacking energy: -234.220 Base-Backbone interact. energy: -0.093 local terms energy: -241.122414 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -72.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -715.027118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.027118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.027118 (E_RNA) where: Base-Base interactions energy: -482.201 where: short stacking energy: -226.934 Base-Backbone interact. energy: -1.104 local terms energy: -231.722834 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -566.070308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.070308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.070308 (E_RNA) where: Base-Base interactions energy: -371.980 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.460 local terms energy: -193.630302 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -542.851701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.851701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.851701 (E_RNA) where: Base-Base interactions energy: -357.987 where: short stacking energy: -142.589 Base-Backbone interact. energy: -0.398 local terms energy: -184.467199 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -38.319 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -445.359913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.359913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.359913 (E_RNA) where: Base-Base interactions energy: -252.412 where: short stacking energy: -126.371 Base-Backbone interact. energy: -0.426 local terms energy: -192.521569 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -359.717495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.717495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.717495 (E_RNA) where: Base-Base interactions energy: -215.360 where: short stacking energy: -115.785 Base-Backbone interact. energy: -0.749 local terms energy: -143.608980 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -226.318073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.318073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.318073 (E_RNA) where: Base-Base interactions energy: -82.494 where: short stacking energy: -81.637 Base-Backbone interact. energy: -1.598 local terms energy: -142.225905 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -206.430588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.430588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.430588 (E_RNA) where: Base-Base interactions energy: -91.497 where: short stacking energy: -49.584 Base-Backbone interact. energy: -0.260 local terms energy: -114.673335 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -4.804 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: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -798.515371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.515371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.515371 (E_RNA) where: Base-Base interactions energy: -552.572 where: short stacking energy: -239.883 Base-Backbone interact. energy: -0.458 local terms energy: -245.485072 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -753.984955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.984955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.984955 (E_RNA) where: Base-Base interactions energy: -513.516 where: short stacking energy: -229.328 Base-Backbone interact. energy: -0.262 local terms energy: -240.207241 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -68.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -730.386369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.386369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.386369 (E_RNA) where: Base-Base interactions energy: -483.870 where: short stacking energy: -228.740 Base-Backbone interact. energy: -0.377 local terms energy: -246.139105 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -73.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -684.218221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.218221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.218221 (E_RNA) where: Base-Base interactions energy: -460.009 where: short stacking energy: -197.208 Base-Backbone interact. energy: -0.222 local terms energy: -223.987501 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -564.332733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.332733 (E_RNA) where: Base-Base interactions energy: -368.261 where: short stacking energy: -166.062 Base-Backbone interact. energy: 0.041 local terms energy: -196.113249 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -541.639537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.639537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.639537 (E_RNA) where: Base-Base interactions energy: -337.033 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.350 local terms energy: -204.256711 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -435.525821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.525821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.525821 (E_RNA) where: Base-Base interactions energy: -251.674 where: short stacking energy: -140.527 Base-Backbone interact. energy: 0.230 local terms energy: -184.081708 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -347.854879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.854879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.854879 (E_RNA) where: Base-Base interactions energy: -205.688 where: short stacking energy: -104.145 Base-Backbone interact. energy: 3.323 local terms energy: -145.489656 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -12.612 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: 267 Temperature: 1.300000 Total energy: -237.830444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.830444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.830444 (E_RNA) where: Base-Base interactions energy: -107.910 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.699 local terms energy: -129.221693 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -0.577 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: 267 Temperature: 1.350000 Total energy: -249.714362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.714362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.714362 (E_RNA) where: Base-Base interactions energy: -140.521 where: short stacking energy: -92.851 Base-Backbone interact. energy: -0.335 local terms energy: -108.858367 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -797.467111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.467111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.467111 (E_RNA) where: Base-Base interactions energy: -544.157 where: short stacking energy: -243.376 Base-Backbone interact. energy: -0.924 local terms energy: -252.385928 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -70.400 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -731.921362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.921362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.921362 (E_RNA) where: Base-Base interactions energy: -493.878 where: short stacking energy: -229.664 Base-Backbone interact. energy: 0.780 local terms energy: -238.823863 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -75.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -711.289200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.289200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.289200 (E_RNA) where: Base-Base interactions energy: -485.024 where: short stacking energy: -207.471 Base-Backbone interact. energy: -1.660 local terms energy: -224.605230 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -731.206573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.206573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.206573 (E_RNA) where: Base-Base interactions energy: -489.280 where: short stacking energy: -227.688 Base-Backbone interact. energy: -0.083 local terms energy: -241.843445 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -72.561 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -584.062613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062613 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -183.214 Base-Backbone interact. energy: -0.349 local terms energy: -197.219207 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -592.464630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.464630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.464630 (E_RNA) where: Base-Base interactions energy: -384.463 where: short stacking energy: -180.771 Base-Backbone interact. energy: -0.773 local terms energy: -207.228650 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -24.366 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: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -433.341412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.341412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.341412 (E_RNA) where: Base-Base interactions energy: -262.903 where: short stacking energy: -122.539 Base-Backbone interact. energy: 1.121 local terms energy: -171.559096 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -22.371 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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -368.646678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.646678 (E_RNA) where: Base-Base interactions energy: -212.552 where: short stacking energy: -110.015 Base-Backbone interact. energy: 0.658 local terms energy: -156.752077 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -15.549 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: 268 Temperature: 1.300000 Total energy: -264.347364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.347364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.347364 (E_RNA) where: Base-Base interactions energy: -126.627 where: short stacking energy: -77.450 Base-Backbone interact. energy: -0.855 local terms energy: -136.864495 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: 2.961 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: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -208.992090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.992090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.992090 (E_RNA) where: Base-Base interactions energy: -80.642 where: short stacking energy: -70.669 Base-Backbone interact. energy: -0.974 local terms energy: -127.375894 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -6.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -786.159637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.159637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.159637 (E_RNA) where: Base-Base interactions energy: -525.220 where: short stacking energy: -235.136 Base-Backbone interact. energy: 0.170 local terms energy: -261.110350 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -74.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -747.454116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.454116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.454116 (E_RNA) where: Base-Base interactions energy: -491.839 where: short stacking energy: -217.966 Base-Backbone interact. energy: 2.605 local terms energy: -258.219276 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -74.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -711.467548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.467548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.467548 (E_RNA) where: Base-Base interactions energy: -496.588 where: short stacking energy: -223.504 Base-Backbone interact. energy: 0.769 local terms energy: -215.648259 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -66.640 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: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -736.936433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.936433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.936433 (E_RNA) where: Base-Base interactions energy: -496.168 where: short stacking energy: -239.776 Base-Backbone interact. energy: -0.594 local terms energy: -240.174359 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -36.124 tors. eta vs tors. theta energy: -76.098 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -606.635776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.635776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.635776 (E_RNA) where: Base-Base interactions energy: -395.379 where: short stacking energy: -171.794 Base-Backbone interact. energy: 2.931 local terms energy: -214.188190 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -566.529797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.529797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.529797 (E_RNA) where: Base-Base interactions energy: -372.098 where: short stacking energy: -171.433 Base-Backbone interact. energy: 0.435 local terms energy: -194.866994 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -429.094272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.094272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.094272 (E_RNA) where: Base-Base interactions energy: -253.874 where: short stacking energy: -125.292 Base-Backbone interact. energy: 1.546 local terms energy: -176.765934 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -27.473 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -312.224278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.224278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.224278 (E_RNA) where: Base-Base interactions energy: -162.137 where: short stacking energy: -63.555 Base-Backbone interact. energy: 0.716 local terms energy: -150.803720 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: 3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -257.211112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.211112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.211112 (E_RNA) where: Base-Base interactions energy: -135.698 where: short stacking energy: -77.385 Base-Backbone interact. energy: -0.348 local terms energy: -121.164598 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: 6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -194.047795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.047795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.047795 (E_RNA) where: Base-Base interactions energy: -83.989 where: short stacking energy: -51.430 Base-Backbone interact. energy: 0.332 local terms energy: -110.390484 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: 9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -801.959468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.959468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.959468 (E_RNA) where: Base-Base interactions energy: -547.515 where: short stacking energy: -241.616 Base-Backbone interact. energy: -0.492 local terms energy: -253.952287 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -78.685 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -754.034233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.034233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.034233 (E_RNA) where: Base-Base interactions energy: -511.479 where: short stacking energy: -231.086 Base-Backbone interact. energy: -1.116 local terms energy: -241.439986 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -70.382 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: 270 Temperature: 1.000000 Total energy: -696.011428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.011428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.011428 (E_RNA) where: Base-Base interactions energy: -472.778 where: short stacking energy: -216.364 Base-Backbone interact. energy: -1.833 local terms energy: -221.400158 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -693.000956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.000956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.000956 (E_RNA) where: Base-Base interactions energy: -460.470 where: short stacking energy: -198.175 Base-Backbone interact. energy: 1.714 local terms energy: -234.244839 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -56.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -611.136027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.136027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.136027 (E_RNA) where: Base-Base interactions energy: -396.952 where: short stacking energy: -179.084 Base-Backbone interact. energy: -0.669 local terms energy: -213.514475 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -548.426958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.426958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.426958 (E_RNA) where: Base-Base interactions energy: -344.730 where: short stacking energy: -161.684 Base-Backbone interact. energy: -1.100 local terms energy: -202.596932 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -54.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -450.927542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.927542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.927542 (E_RNA) where: Base-Base interactions energy: -274.863 where: short stacking energy: -150.139 Base-Backbone interact. energy: 3.031 local terms energy: -179.095757 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -259.168292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.168292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.168292 (E_RNA) where: Base-Base interactions energy: -126.392 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.113 local terms energy: -132.662474 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -218.376196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.376196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.376196 (E_RNA) where: Base-Base interactions energy: -102.399 where: short stacking energy: -72.692 Base-Backbone interact. energy: -0.644 local terms energy: -115.333021 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: 5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -186.600302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.600302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.600302 (E_RNA) where: Base-Base interactions energy: -69.370 where: short stacking energy: -63.374 Base-Backbone interact. energy: -0.234 local terms energy: -116.996040 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: 6.027 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: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -793.180842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.180842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.180842 (E_RNA) where: Base-Base interactions energy: -541.070 where: short stacking energy: -240.946 Base-Backbone interact. energy: -0.936 local terms energy: -251.175224 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -72.915 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -753.281247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.281247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.281247 (E_RNA) where: Base-Base interactions energy: -511.254 where: short stacking energy: -224.505 Base-Backbone interact. energy: -0.401 local terms energy: -241.626739 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -705.582293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.582293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.582293 (E_RNA) where: Base-Base interactions energy: -489.409 where: short stacking energy: -211.849 Base-Backbone interact. energy: -0.205 local terms energy: -215.967921 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -60.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -707.403485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.403485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.403485 (E_RNA) where: Base-Base interactions energy: -467.818 where: short stacking energy: -205.213 Base-Backbone interact. energy: -0.209 local terms energy: -239.376568 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -47.383 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -61.047 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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -614.421118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.421118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.421118 (E_RNA) where: Base-Base interactions energy: -402.904 where: short stacking energy: -184.104 Base-Backbone interact. energy: -0.298 local terms energy: -211.219157 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -47.031 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -563.921440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.921440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.921440 (E_RNA) where: Base-Base interactions energy: -366.906 where: short stacking energy: -180.026 Base-Backbone interact. energy: -0.983 local terms energy: -196.032945 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -439.604972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.604972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.604972 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -135.586 Base-Backbone interact. energy: 1.309 local terms energy: -176.461095 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -226.936522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.936522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.936522 (E_RNA) where: Base-Base interactions energy: -80.038 where: short stacking energy: -66.337 Base-Backbone interact. energy: -1.197 local terms energy: -145.700952 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -265.118851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.118851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.118851 (E_RNA) where: Base-Base interactions energy: -109.334 where: short stacking energy: -84.072 Base-Backbone interact. energy: -0.685 local terms energy: -155.100106 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -214.569247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569247 (E_RNA) where: Base-Base interactions energy: -98.264 where: short stacking energy: -93.119 Base-Backbone interact. energy: 0.169 local terms energy: -116.474095 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.624 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -794.061469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.061469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.061469 (E_RNA) where: Base-Base interactions energy: -546.712 where: short stacking energy: -254.230 Base-Backbone interact. energy: 0.445 local terms energy: -247.794667 where: bonds (distance) C4'-P energy: -45.670 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -71.760 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: 272 Temperature: 0.950000 Total energy: -745.074687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.074687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.074687 (E_RNA) where: Base-Base interactions energy: -499.917 where: short stacking energy: -229.732 Base-Backbone interact. energy: 0.609 local terms energy: -245.767048 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -76.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -729.433118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.433118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.433118 (E_RNA) where: Base-Base interactions energy: -495.764 where: short stacking energy: -213.696 Base-Backbone interact. energy: -1.394 local terms energy: -232.275691 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -70.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -695.885142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.885142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.885142 (E_RNA) where: Base-Base interactions energy: -480.026 where: short stacking energy: -221.212 Base-Backbone interact. energy: -0.749 local terms energy: -215.110482 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -70.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -603.135740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.135740 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -175.937 Base-Backbone interact. energy: -0.435 local terms energy: -189.280257 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -41.663 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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -551.143636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.143636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.143636 (E_RNA) where: Base-Base interactions energy: -334.697 where: short stacking energy: -132.190 Base-Backbone interact. energy: 0.611 local terms energy: -217.057409 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -412.159120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.159120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.159120 (E_RNA) where: Base-Base interactions energy: -253.857 where: short stacking energy: -124.798 Base-Backbone interact. energy: 1.955 local terms energy: -160.257115 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -17.118 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: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -250.571525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.571525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.571525 (E_RNA) where: Base-Base interactions energy: -103.330 where: short stacking energy: -95.325 Base-Backbone interact. energy: 0.817 local terms energy: -148.058762 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -250.662356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.662356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.662356 (E_RNA) where: Base-Base interactions energy: -110.914 where: short stacking energy: -68.253 Base-Backbone interact. energy: 2.230 local terms energy: -141.978924 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -212.468573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.468573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.468573 (E_RNA) where: Base-Base interactions energy: -91.612 where: short stacking energy: -84.818 Base-Backbone interact. energy: -1.364 local terms energy: -119.492920 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -801.917227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.917227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.917227 (E_RNA) where: Base-Base interactions energy: -556.225 where: short stacking energy: -248.190 Base-Backbone interact. energy: -0.499 local terms energy: -245.192993 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -73.165 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: 273 Temperature: 0.950000 Total energy: -749.683270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.683270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.683270 (E_RNA) where: Base-Base interactions energy: -499.110 where: short stacking energy: -234.638 Base-Backbone interact. energy: -0.756 local terms energy: -249.817610 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -70.481 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: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -723.123703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.123703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.123703 (E_RNA) where: Base-Base interactions energy: -479.002 where: short stacking energy: -216.531 Base-Backbone interact. energy: -0.883 local terms energy: -243.238495 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -40.092 tors. eta vs tors. theta energy: -70.442 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: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -698.454179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.454179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.454179 (E_RNA) where: Base-Base interactions energy: -452.754 where: short stacking energy: -217.090 Base-Backbone interact. energy: -0.425 local terms energy: -245.275647 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -72.249 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: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -617.481778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.481778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.481778 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -191.111 Base-Backbone interact. energy: -0.236 local terms energy: -196.160120 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -553.346099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.346099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.346099 (E_RNA) where: Base-Base interactions energy: -357.407 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.534 local terms energy: -195.404952 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -467.139209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.139209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.139209 (E_RNA) where: Base-Base interactions energy: -280.287 where: short stacking energy: -125.691 Base-Backbone interact. energy: 0.378 local terms energy: -187.230050 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -27.606 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -377.118621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.118621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.118621 (E_RNA) where: Base-Base interactions energy: -215.668 where: short stacking energy: -109.432 Base-Backbone interact. energy: -0.132 local terms energy: -161.317915 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -206.083028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.083028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.083028 (E_RNA) where: Base-Base interactions energy: -77.082 where: short stacking energy: -60.493 Base-Backbone interact. energy: 0.429 local terms energy: -129.430086 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: 4.659 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -192.207727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.207727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.207727 (E_RNA) where: Base-Base interactions energy: -76.779 where: short stacking energy: -41.120 Base-Backbone interact. energy: -2.021 local terms energy: -113.407764 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -18.159 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: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -782.875820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.875820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.875820 (E_RNA) where: Base-Base interactions energy: -542.927 where: short stacking energy: -236.786 Base-Backbone interact. energy: -0.501 local terms energy: -239.447896 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -67.407 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: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -733.476533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.476533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.476533 (E_RNA) where: Base-Base interactions energy: -499.654 where: short stacking energy: -214.553 Base-Backbone interact. energy: 1.819 local terms energy: -235.641708 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -62.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -730.051998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.051998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.051998 (E_RNA) where: Base-Base interactions energy: -503.103 where: short stacking energy: -227.785 Base-Backbone interact. energy: -1.590 local terms energy: -225.358987 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -696.575110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.575110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.575110 (E_RNA) where: Base-Base interactions energy: -460.333 where: short stacking energy: -215.321 Base-Backbone interact. energy: 0.311 local terms energy: -236.552930 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -76.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -618.353641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.353641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.353641 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -192.863 Base-Backbone interact. energy: -0.363 local terms energy: -194.839121 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -52.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -592.688136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688136 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -177.114 Base-Backbone interact. energy: -0.967 local terms energy: -200.287270 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -455.149465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.149465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.149465 (E_RNA) where: Base-Base interactions energy: -290.385 where: short stacking energy: -124.651 Base-Backbone interact. energy: -0.732 local terms energy: -164.032482 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -398.124325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.124325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.124325 (E_RNA) where: Base-Base interactions energy: -230.823 where: short stacking energy: -118.206 Base-Backbone interact. energy: -0.311 local terms energy: -166.990205 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -215.015354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.015354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.015354 (E_RNA) where: Base-Base interactions energy: -74.365 where: short stacking energy: -60.785 Base-Backbone interact. energy: -0.842 local terms energy: -139.807459 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -19.966 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: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -203.734335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.734335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.734335 (E_RNA) where: Base-Base interactions energy: -74.049 where: short stacking energy: -51.695 Base-Backbone interact. energy: -0.438 local terms energy: -129.247938 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: 5.647 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: 275 Temperature: 0.900000 Total energy: -791.706839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.706839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.706839 (E_RNA) where: Base-Base interactions energy: -537.020 where: short stacking energy: -233.188 Base-Backbone interact. energy: -0.804 local terms energy: -253.882528 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -74.557 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: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -761.935299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.935299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.935299 (E_RNA) where: Base-Base interactions energy: -522.897 where: short stacking energy: -232.532 Base-Backbone interact. energy: -0.959 local terms energy: -238.078912 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -68.082 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: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -714.714871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.714871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.714871 (E_RNA) where: Base-Base interactions energy: -478.010 where: short stacking energy: -213.351 Base-Backbone interact. energy: -0.819 local terms energy: -235.886106 where: bonds (distance) C4'-P energy: -46.103 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -57.816 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: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -702.729138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.729138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.729138 (E_RNA) where: Base-Base interactions energy: -480.603 where: short stacking energy: -224.272 Base-Backbone interact. energy: 0.623 local terms energy: -222.749149 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -67.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -642.628778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.628778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.628778 (E_RNA) where: Base-Base interactions energy: -430.524 where: short stacking energy: -195.116 Base-Backbone interact. energy: -0.040 local terms energy: -212.064875 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -54.158 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -581.581931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.581931 (E_RNA) where: Base-Base interactions energy: -388.493 where: short stacking energy: -176.033 Base-Backbone interact. energy: -1.204 local terms energy: -191.884521 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -47.232 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: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -459.047926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.047926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.047926 (E_RNA) where: Base-Base interactions energy: -286.976 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.818 local terms energy: -171.254423 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -34.186 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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -362.941174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.941174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.941174 (E_RNA) where: Base-Base interactions energy: -205.883 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.681 local terms energy: -156.376614 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -222.756787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.756787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.756787 (E_RNA) where: Base-Base interactions energy: -78.109 where: short stacking energy: -51.433 Base-Backbone interact. energy: -0.680 local terms energy: -143.967712 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: 5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -190.334419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.334419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.334419 (E_RNA) where: Base-Base interactions energy: -64.401 where: short stacking energy: -53.228 Base-Backbone interact. energy: -0.883 local terms energy: -125.050183 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: 4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -789.645359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.645359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.645359 (E_RNA) where: Base-Base interactions energy: -538.931 where: short stacking energy: -240.535 Base-Backbone interact. energy: -0.452 local terms energy: -250.262533 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -72.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -751.118320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.118320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.118320 (E_RNA) where: Base-Base interactions energy: -508.890 where: short stacking energy: -226.201 Base-Backbone interact. energy: -0.983 local terms energy: -241.244773 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -70.814 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: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -723.013264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.013264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.013264 (E_RNA) where: Base-Base interactions energy: -485.512 where: short stacking energy: -205.771 Base-Backbone interact. energy: -0.482 local terms energy: -237.019404 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -65.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -690.860842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.860842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.860842 (E_RNA) where: Base-Base interactions energy: -476.620 where: short stacking energy: -222.964 Base-Backbone interact. energy: -0.096 local terms energy: -214.144788 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -63.554 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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -631.139465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.139465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.139465 (E_RNA) where: Base-Base interactions energy: -418.188 where: short stacking energy: -204.622 Base-Backbone interact. energy: -0.686 local terms energy: -212.265936 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -57.984 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -573.977566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.977566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.977566 (E_RNA) where: Base-Base interactions energy: -369.129 where: short stacking energy: -171.047 Base-Backbone interact. energy: -1.432 local terms energy: -203.417000 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -439.377997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.377997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.377997 (E_RNA) where: Base-Base interactions energy: -253.510 where: short stacking energy: -140.769 Base-Backbone interact. energy: -2.357 local terms energy: -183.510980 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -32.487 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: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -362.091335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.091335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.091335 (E_RNA) where: Base-Base interactions energy: -217.567 where: short stacking energy: -100.818 Base-Backbone interact. energy: -1.817 local terms energy: -142.707166 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -13.711 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: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -210.081596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.081596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.081596 (E_RNA) where: Base-Base interactions energy: -86.221 where: short stacking energy: -55.237 Base-Backbone interact. energy: -0.662 local terms energy: -123.198630 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: 3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -203.797876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.797876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.797876 (E_RNA) where: Base-Base interactions energy: -75.153 where: short stacking energy: -63.681 Base-Backbone interact. energy: -0.430 local terms energy: -128.215464 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: 1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -788.002199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.002199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.002199 (E_RNA) where: Base-Base interactions energy: -533.361 where: short stacking energy: -239.398 Base-Backbone interact. energy: -0.639 local terms energy: -254.002270 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -74.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -763.812543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.812543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.812543 (E_RNA) where: Base-Base interactions energy: -505.580 where: short stacking energy: -227.193 Base-Backbone interact. energy: -0.515 local terms energy: -257.717893 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -39.914 tors. eta vs tors. theta energy: -68.704 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -710.178898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.178898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.178898 (E_RNA) where: Base-Base interactions energy: -464.350 where: short stacking energy: -222.335 Base-Backbone interact. energy: -0.830 local terms energy: -244.999152 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -704.886999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.886999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.886999 (E_RNA) where: Base-Base interactions energy: -474.241 where: short stacking energy: -223.343 Base-Backbone interact. energy: -1.085 local terms energy: -229.560926 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -70.461 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: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -642.584218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.584218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.584218 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -188.211 Base-Backbone interact. energy: -0.211 local terms energy: -219.545652 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -58.214 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: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -568.198490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.198490 (E_RNA) where: Base-Base interactions energy: -369.330 where: short stacking energy: -173.853 Base-Backbone interact. energy: -0.572 local terms energy: -198.296008 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -399.220054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.220054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.220054 (E_RNA) where: Base-Base interactions energy: -230.404 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.217 local terms energy: -168.599488 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -368.816204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.816204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.816204 (E_RNA) where: Base-Base interactions energy: -202.176 where: short stacking energy: -108.896 Base-Backbone interact. energy: -0.730 local terms energy: -165.910694 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -224.925247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.925247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.925247 (E_RNA) where: Base-Base interactions energy: -82.614 where: short stacking energy: -61.764 Base-Backbone interact. energy: -1.669 local terms energy: -140.642334 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -200.331886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.331886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.331886 (E_RNA) where: Base-Base interactions energy: -54.951 where: short stacking energy: -52.829 Base-Backbone interact. energy: -0.692 local terms energy: -144.688621 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -0.369 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: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -799.733177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.733177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.733177 (E_RNA) where: Base-Base interactions energy: -554.346 where: short stacking energy: -244.865 Base-Backbone interact. energy: -0.699 local terms energy: -244.688229 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -75.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -753.591390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.591390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.591390 (E_RNA) where: Base-Base interactions energy: -504.499 where: short stacking energy: -235.211 Base-Backbone interact. energy: -0.253 local terms energy: -248.839633 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -75.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -714.577485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.577485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.577485 (E_RNA) where: Base-Base interactions energy: -475.483 where: short stacking energy: -222.544 Base-Backbone interact. energy: 4.149 local terms energy: -243.244014 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -70.168 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: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -714.647152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.647152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.647152 (E_RNA) where: Base-Base interactions energy: -479.664 where: short stacking energy: -218.599 Base-Backbone interact. energy: -1.064 local terms energy: -233.918875 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -64.026 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -637.017492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.017492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.017492 (E_RNA) where: Base-Base interactions energy: -412.402 where: short stacking energy: -180.808 Base-Backbone interact. energy: -0.146 local terms energy: -224.470015 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -50.568 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: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -584.945908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.945908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.945908 (E_RNA) where: Base-Base interactions energy: -381.282 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.981 local terms energy: -202.682878 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -427.908951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.908951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.908951 (E_RNA) where: Base-Base interactions energy: -247.509 where: short stacking energy: -128.420 Base-Backbone interact. energy: -0.758 local terms energy: -179.642310 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -391.581973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.581973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.581973 (E_RNA) where: Base-Base interactions energy: -226.833 where: short stacking energy: -104.294 Base-Backbone interact. energy: -1.291 local terms energy: -163.458234 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -24.071 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -209.708639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.708639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.708639 (E_RNA) where: Base-Base interactions energy: -67.086 where: short stacking energy: -60.525 Base-Backbone interact. energy: 0.337 local terms energy: -142.958965 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: 2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -224.595276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.595276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.595276 (E_RNA) where: Base-Base interactions energy: -91.424 where: short stacking energy: -63.475 Base-Backbone interact. energy: 0.299 local terms energy: -133.470059 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -4.027 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: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -781.360531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.360531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.360531 (E_RNA) where: Base-Base interactions energy: -529.725 where: short stacking energy: -238.881 Base-Backbone interact. energy: -0.798 local terms energy: -250.837521 where: bonds (distance) C4'-P energy: -49.284 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -731.633354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.633354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.633354 (E_RNA) where: Base-Base interactions energy: -489.781 where: short stacking energy: -238.697 Base-Backbone interact. energy: -0.132 local terms energy: -241.720358 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -51.264 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -72.314 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: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -738.815051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.815051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.815051 (E_RNA) where: Base-Base interactions energy: -499.690 where: short stacking energy: -233.647 Base-Backbone interact. energy: -0.554 local terms energy: -238.570929 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -70.599 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: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -686.088035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.088035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.088035 (E_RNA) where: Base-Base interactions energy: -461.457 where: short stacking energy: -201.947 Base-Backbone interact. energy: -0.611 local terms energy: -224.020406 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -637.710833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.710833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.710833 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -194.402 Base-Backbone interact. energy: 0.564 local terms energy: -217.543965 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -60.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -570.591671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.591671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.591671 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -178.003 Base-Backbone interact. energy: -0.380 local terms energy: -177.224089 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -45.412 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -432.132157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.132157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.132157 (E_RNA) where: Base-Base interactions energy: -240.901 where: short stacking energy: -123.523 Base-Backbone interact. energy: -0.370 local terms energy: -190.861148 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -334.585291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.585291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.585291 (E_RNA) where: Base-Base interactions energy: -175.761 where: short stacking energy: -106.947 Base-Backbone interact. energy: -0.113 local terms energy: -158.711007 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -12.075 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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -211.208478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.208478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.208478 (E_RNA) where: Base-Base interactions energy: -81.919 where: short stacking energy: -81.919 Base-Backbone interact. energy: 0.850 local terms energy: -130.138970 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: 2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -291.917586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.917586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.917586 (E_RNA) where: Base-Base interactions energy: -126.455 where: short stacking energy: -86.200 Base-Backbone interact. energy: 1.912 local terms energy: -167.374525 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -15.977 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: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -775.122469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.122469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.122469 (E_RNA) where: Base-Base interactions energy: -521.182 where: short stacking energy: -241.449 Base-Backbone interact. energy: -1.001 local terms energy: -252.939507 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -73.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -730.139101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.139101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.139101 (E_RNA) where: Base-Base interactions energy: -479.960 where: short stacking energy: -239.080 Base-Backbone interact. energy: -0.088 local terms energy: -250.091349 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -73.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -759.861892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.861892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.861892 (E_RNA) where: Base-Base interactions energy: -518.411 where: short stacking energy: -233.249 Base-Backbone interact. energy: -2.013 local terms energy: -239.438411 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -71.928 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: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -711.157732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.157732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.157732 (E_RNA) where: Base-Base interactions energy: -472.436 where: short stacking energy: -218.172 Base-Backbone interact. energy: 0.924 local terms energy: -239.645590 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -633.700422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.700422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.700422 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -178.174 Base-Backbone interact. energy: 0.633 local terms energy: -226.270445 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -53.138 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -572.280286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.280286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.280286 (E_RNA) where: Base-Base interactions energy: -361.619 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.715 local terms energy: -209.946800 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -44.530 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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -419.078139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.078139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.078139 (E_RNA) where: Base-Base interactions energy: -263.149 where: short stacking energy: -123.479 Base-Backbone interact. energy: -0.511 local terms energy: -155.418225 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -343.821752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.821752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.821752 (E_RNA) where: Base-Base interactions energy: -195.245 where: short stacking energy: -107.072 Base-Backbone interact. energy: 2.710 local terms energy: -151.287343 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -16.751 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: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -268.444245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.444245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.444245 (E_RNA) where: Base-Base interactions energy: -112.238 where: short stacking energy: -62.081 Base-Backbone interact. energy: -1.094 local terms energy: -155.112068 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -198.894964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.894964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.894964 (E_RNA) where: Base-Base interactions energy: -79.773 where: short stacking energy: -68.080 Base-Backbone interact. energy: 0.317 local terms energy: -119.439105 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -780.072202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.072202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.072202 (E_RNA) where: Base-Base interactions energy: -535.701 where: short stacking energy: -236.294 Base-Backbone interact. energy: -0.059 local terms energy: -244.313126 where: bonds (distance) C4'-P energy: -48.533 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -69.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -766.361251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.361251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.361251 (E_RNA) where: Base-Base interactions energy: -528.341 where: short stacking energy: -244.934 Base-Backbone interact. energy: -1.070 local terms energy: -236.950268 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -72.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -707.329869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.329869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.329869 (E_RNA) where: Base-Base interactions energy: -459.086 where: short stacking energy: -221.468 Base-Backbone interact. energy: -0.252 local terms energy: -247.992339 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -72.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -706.809758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.809758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.809758 (E_RNA) where: Base-Base interactions energy: -475.987 where: short stacking energy: -217.002 Base-Backbone interact. energy: 2.575 local terms energy: -233.397519 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -64.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -619.923210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.923210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.923210 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -191.224 Base-Backbone interact. energy: -0.291 local terms energy: -199.943056 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -562.954277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.954277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.954277 (E_RNA) where: Base-Base interactions energy: -371.762 where: short stacking energy: -164.256 Base-Backbone interact. energy: 0.352 local terms energy: -191.544164 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -21.782 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: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -433.430718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.430718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.430718 (E_RNA) where: Base-Base interactions energy: -242.941 where: short stacking energy: -126.582 Base-Backbone interact. energy: 0.053 local terms energy: -190.543184 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -344.987881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.987881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.987881 (E_RNA) where: Base-Base interactions energy: -194.783 where: short stacking energy: -89.862 Base-Backbone interact. energy: -1.045 local terms energy: -149.160428 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -256.702225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.702225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.702225 (E_RNA) where: Base-Base interactions energy: -113.583 where: short stacking energy: -75.991 Base-Backbone interact. energy: -0.675 local terms energy: -142.444478 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -186.872049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.872049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.872049 (E_RNA) where: Base-Base interactions energy: -60.706 where: short stacking energy: -54.844 Base-Backbone interact. energy: -1.569 local terms energy: -124.596360 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: 4.030 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: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -791.614481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.614481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.614481 (E_RNA) where: Base-Base interactions energy: -544.995 where: short stacking energy: -249.255 Base-Backbone interact. energy: -0.482 local terms energy: -246.137067 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -74.549 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -774.257638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.257638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.257638 (E_RNA) where: Base-Base interactions energy: -524.926 where: short stacking energy: -237.357 Base-Backbone interact. energy: -0.461 local terms energy: -248.871278 where: bonds (distance) C4'-P energy: -42.536 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -35.360 tors. eta vs tors. theta energy: -78.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -714.002841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.002841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.002841 (E_RNA) where: Base-Base interactions energy: -461.581 where: short stacking energy: -212.584 Base-Backbone interact. energy: -0.070 local terms energy: -252.352081 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -68.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -712.931904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.931904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.931904 (E_RNA) where: Base-Base interactions energy: -485.154 where: short stacking energy: -216.339 Base-Backbone interact. energy: -0.292 local terms energy: -227.486319 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -599.984500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.984500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.984500 (E_RNA) where: Base-Base interactions energy: -388.495 where: short stacking energy: -181.617 Base-Backbone interact. energy: -0.697 local terms energy: -210.791924 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -59.200 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: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -584.879056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.879056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879056 (E_RNA) where: Base-Base interactions energy: -386.318 where: short stacking energy: -162.847 Base-Backbone interact. energy: 0.184 local terms energy: -198.745565 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -52.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -430.484299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.484299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.484299 (E_RNA) where: Base-Base interactions energy: -259.365 where: short stacking energy: -127.948 Base-Backbone interact. energy: -0.433 local terms energy: -170.685419 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -22.860 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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -357.635807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.635807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.635807 (E_RNA) where: Base-Base interactions energy: -198.868 where: short stacking energy: -97.583 Base-Backbone interact. energy: -0.092 local terms energy: -158.675988 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -8.082 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -322.474806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.474806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.474806 (E_RNA) where: Base-Base interactions energy: -183.451 where: short stacking energy: -91.077 Base-Backbone interact. energy: -1.070 local terms energy: -137.953487 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -21.495 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -212.609295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.609295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.609295 (E_RNA) where: Base-Base interactions energy: -85.505 where: short stacking energy: -60.767 Base-Backbone interact. energy: -0.588 local terms energy: -126.516210 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -789.656118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.656118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.656118 (E_RNA) where: Base-Base interactions energy: -535.617 where: short stacking energy: -238.363 Base-Backbone interact. energy: 0.220 local terms energy: -254.259133 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -76.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -766.180154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.180154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.180154 (E_RNA) where: Base-Base interactions energy: -516.571 where: short stacking energy: -236.194 Base-Backbone interact. energy: -1.409 local terms energy: -248.200019 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -71.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -713.718929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.718929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.718929 (E_RNA) where: Base-Base interactions energy: -471.495 where: short stacking energy: -210.451 Base-Backbone interact. energy: -0.329 local terms energy: -241.894669 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -61.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -715.460803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.460803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.460803 (E_RNA) where: Base-Base interactions energy: -477.200 where: short stacking energy: -212.365 Base-Backbone interact. energy: -0.985 local terms energy: -237.276590 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -62.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -623.505940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.505940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.505940 (E_RNA) where: Base-Base interactions energy: -414.701 where: short stacking energy: -206.521 Base-Backbone interact. energy: -0.160 local terms energy: -208.644934 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -62.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -581.645614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.645614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645614 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -175.931 Base-Backbone interact. energy: 0.099 local terms energy: -192.427313 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -447.263233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.263233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.263233 (E_RNA) where: Base-Base interactions energy: -277.715 where: short stacking energy: -141.870 Base-Backbone interact. energy: 0.326 local terms energy: -169.874839 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -28.820 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: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -356.620195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.620195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.620195 (E_RNA) where: Base-Base interactions energy: -191.510 where: short stacking energy: -93.515 Base-Backbone interact. energy: 0.567 local terms energy: -165.676923 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -30.619 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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -272.219846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.219846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.219846 (E_RNA) where: Base-Base interactions energy: -123.904 where: short stacking energy: -79.575 Base-Backbone interact. energy: 0.018 local terms energy: -148.334100 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -8.966 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -223.074682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.074682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.074682 (E_RNA) where: Base-Base interactions energy: -75.341 where: short stacking energy: -73.958 Base-Backbone interact. energy: -1.509 local terms energy: -146.224573 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -779.602270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.602270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.602270 (E_RNA) where: Base-Base interactions energy: -533.333 where: short stacking energy: -234.991 Base-Backbone interact. energy: -1.117 local terms energy: -245.151985 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -75.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -764.861975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.861975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.861975 (E_RNA) where: Base-Base interactions energy: -523.740 where: short stacking energy: -227.115 Base-Backbone interact. energy: -0.434 local terms energy: -240.687822 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -74.272 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: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -720.645647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.645647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.645647 (E_RNA) where: Base-Base interactions energy: -494.331 where: short stacking energy: -228.722 Base-Backbone interact. energy: 0.058 local terms energy: -226.372890 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -69.899 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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -693.494889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.494889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.494889 (E_RNA) where: Base-Base interactions energy: -483.695 where: short stacking energy: -219.344 Base-Backbone interact. energy: -0.365 local terms energy: -209.435344 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -608.437919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.437919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.437919 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -180.440 Base-Backbone interact. energy: -0.929 local terms energy: -214.130849 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -54.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -596.318922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.318922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318922 (E_RNA) where: Base-Base interactions energy: -410.034 where: short stacking energy: -195.784 Base-Backbone interact. energy: -0.483 local terms energy: -185.801978 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -44.614 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -457.887435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.887435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.887435 (E_RNA) where: Base-Base interactions energy: -290.448 where: short stacking energy: -147.784 Base-Backbone interact. energy: -0.468 local terms energy: -166.971279 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -36.781 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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -340.438459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.438459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.438459 (E_RNA) where: Base-Base interactions energy: -189.811 where: short stacking energy: -102.712 Base-Backbone interact. energy: -0.214 local terms energy: -150.413152 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -14.799 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: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -241.826363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.826363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.826363 (E_RNA) where: Base-Base interactions energy: -100.977 where: short stacking energy: -66.267 Base-Backbone interact. energy: 1.399 local terms energy: -142.248293 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -187.280846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.280846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.280846 (E_RNA) where: Base-Base interactions energy: -52.498 where: short stacking energy: -47.485 Base-Backbone interact. energy: 1.731 local terms energy: -136.513983 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: 7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -773.513416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.513416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.513416 (E_RNA) where: Base-Base interactions energy: -529.886 where: short stacking energy: -224.333 Base-Backbone interact. energy: -1.191 local terms energy: -242.436517 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -69.920 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -780.862472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.862472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.862472 (E_RNA) where: Base-Base interactions energy: -527.678 where: short stacking energy: -237.410 Base-Backbone interact. energy: -0.300 local terms energy: -252.883969 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -79.284 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: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -743.625154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.625154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.625154 (E_RNA) where: Base-Base interactions energy: -495.668 where: short stacking energy: -223.333 Base-Backbone interact. energy: -0.931 local terms energy: -247.026097 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -71.737 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: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -700.213103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.213103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.213103 (E_RNA) where: Base-Base interactions energy: -461.572 where: short stacking energy: -207.172 Base-Backbone interact. energy: -0.076 local terms energy: -238.564434 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -34.865 tors. eta vs tors. theta energy: -68.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -612.379512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.379512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.379512 (E_RNA) where: Base-Base interactions energy: -395.055 where: short stacking energy: -178.659 Base-Backbone interact. energy: 0.893 local terms energy: -218.217609 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -56.854 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -611.195433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.195433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.195433 (E_RNA) where: Base-Base interactions energy: -397.776 where: short stacking energy: -190.951 Base-Backbone interact. energy: 0.775 local terms energy: -214.194581 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -51.124 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: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -449.313740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.313740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.313740 (E_RNA) where: Base-Base interactions energy: -279.178 where: short stacking energy: -140.901 Base-Backbone interact. energy: -0.999 local terms energy: -169.136436 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -271.466757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.466757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.466757 (E_RNA) where: Base-Base interactions energy: -131.075 where: short stacking energy: -76.317 Base-Backbone interact. energy: -1.210 local terms energy: -139.182123 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -307.808234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.808234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.808234 (E_RNA) where: Base-Base interactions energy: -158.166 where: short stacking energy: -84.445 Base-Backbone interact. energy: -0.505 local terms energy: -149.137398 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.219 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -187.489225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.489225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.489225 (E_RNA) where: Base-Base interactions energy: -72.854 where: short stacking energy: -53.597 Base-Backbone interact. energy: -0.212 local terms energy: -114.422719 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: 5.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -772.264769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.264769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.264769 (E_RNA) where: Base-Base interactions energy: -523.460 where: short stacking energy: -239.650 Base-Backbone interact. energy: 0.996 local terms energy: -249.801285 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -52.472 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -77.950 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: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -762.447543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.447543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.447543 (E_RNA) where: Base-Base interactions energy: -521.854 where: short stacking energy: -227.521 Base-Backbone interact. energy: -0.281 local terms energy: -240.312907 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -69.383 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: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -733.620330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.620330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.620330 (E_RNA) where: Base-Base interactions energy: -501.554 where: short stacking energy: -224.780 Base-Backbone interact. energy: 2.214 local terms energy: -234.279954 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -72.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -668.256028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.256028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.256028 (E_RNA) where: Base-Base interactions energy: -441.931 where: short stacking energy: -202.235 Base-Backbone interact. energy: -0.116 local terms energy: -226.209199 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -61.711 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -607.070820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.070820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.070820 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -187.345 Base-Backbone interact. energy: -1.105 local terms energy: -205.470285 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -60.049 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -577.067880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.067880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.067880 (E_RNA) where: Base-Base interactions energy: -384.654 where: short stacking energy: -181.376 Base-Backbone interact. energy: -0.253 local terms energy: -192.161277 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -53.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -458.067733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.067733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.067733 (E_RNA) where: Base-Base interactions energy: -260.662 where: short stacking energy: -133.546 Base-Backbone interact. energy: -1.444 local terms energy: -195.961671 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -245.159644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.159644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.159644 (E_RNA) where: Base-Base interactions energy: -94.316 where: short stacking energy: -67.618 Base-Backbone interact. energy: -1.070 local terms energy: -149.774028 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -2.830 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: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -245.799345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.799345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.799345 (E_RNA) where: Base-Base interactions energy: -105.076 where: short stacking energy: -70.670 Base-Backbone interact. energy: -1.216 local terms energy: -139.506909 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -8.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -218.140345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.140345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.140345 (E_RNA) where: Base-Base interactions energy: -89.632 where: short stacking energy: -57.155 Base-Backbone interact. energy: 1.329 local terms energy: -129.837414 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -5.860 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: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -791.172528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.172528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.172528 (E_RNA) where: Base-Base interactions energy: -543.174 where: short stacking energy: -248.139 Base-Backbone interact. energy: -1.160 local terms energy: -246.838550 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -73.772 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -732.102931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.102931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.102931 (E_RNA) where: Base-Base interactions energy: -490.467 where: short stacking energy: -223.521 Base-Backbone interact. energy: 1.679 local terms energy: -243.314536 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -754.837036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.837036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.837036 (E_RNA) where: Base-Base interactions energy: -531.189 where: short stacking energy: -223.138 Base-Backbone interact. energy: -0.844 local terms energy: -222.803774 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -71.542 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: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -657.860822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.860822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.860822 (E_RNA) where: Base-Base interactions energy: -444.349 where: short stacking energy: -199.190 Base-Backbone interact. energy: -0.670 local terms energy: -212.841671 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -671.492541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.492541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.492541 (E_RNA) where: Base-Base interactions energy: -448.528 where: short stacking energy: -205.625 Base-Backbone interact. energy: -1.785 local terms energy: -221.179832 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -61.562 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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -560.460745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.460745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.460745 (E_RNA) where: Base-Base interactions energy: -357.165 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.377 local terms energy: -202.918614 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -465.682646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.682646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.682646 (E_RNA) where: Base-Base interactions energy: -288.530 where: short stacking energy: -150.480 Base-Backbone interact. energy: 2.282 local terms energy: -179.435246 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -36.082 tors. eta vs tors. theta energy: -29.788 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -255.154444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.154444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.154444 (E_RNA) where: Base-Base interactions energy: -97.492 where: short stacking energy: -92.893 Base-Backbone interact. energy: -1.412 local terms energy: -156.250644 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -212.158289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.158289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.158289 (E_RNA) where: Base-Base interactions energy: -76.466 where: short stacking energy: -64.905 Base-Backbone interact. energy: -1.551 local terms energy: -134.141706 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: 2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -218.136941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.136941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.136941 (E_RNA) where: Base-Base interactions energy: -83.363 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.907 local terms energy: -133.866797 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -788.293358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.293358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.293358 (E_RNA) where: Base-Base interactions energy: -542.064 where: short stacking energy: -248.191 Base-Backbone interact. energy: -1.039 local terms energy: -245.189817 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -72.679 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -743.085677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.085677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.085677 (E_RNA) where: Base-Base interactions energy: -504.645 where: short stacking energy: -233.031 Base-Backbone interact. energy: 0.117 local terms energy: -238.556908 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -73.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -773.798331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.798331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.798331 (E_RNA) where: Base-Base interactions energy: -528.948 where: short stacking energy: -240.496 Base-Backbone interact. energy: -0.894 local terms energy: -243.956712 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -72.357 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: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -618.526689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.526689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.526689 (E_RNA) where: Base-Base interactions energy: -399.426 where: short stacking energy: -187.491 Base-Backbone interact. energy: -2.966 local terms energy: -216.135068 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -675.912970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.912970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.912970 (E_RNA) where: Base-Base interactions energy: -460.990 where: short stacking energy: -216.526 Base-Backbone interact. energy: -1.009 local terms energy: -213.913908 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -68.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -612.571431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.571431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571431 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -188.193 Base-Backbone interact. energy: -0.480 local terms energy: -214.811841 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -474.007433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.007433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.007433 (E_RNA) where: Base-Base interactions energy: -281.040 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.424 local terms energy: -192.543784 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -39.403 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: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -224.671453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.671453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.671453 (E_RNA) where: Base-Base interactions energy: -70.157 where: short stacking energy: -66.190 Base-Backbone interact. energy: 0.025 local terms energy: -154.539374 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -3.653 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: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -210.050760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.050760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.050760 (E_RNA) where: Base-Base interactions energy: -78.921 where: short stacking energy: -67.207 Base-Backbone interact. energy: -0.251 local terms energy: -130.878387 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: 0.840 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: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -211.272403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.272403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.272403 (E_RNA) where: Base-Base interactions energy: -65.248 where: short stacking energy: -60.319 Base-Backbone interact. energy: -0.234 local terms energy: -145.789764 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -775.419559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.419559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.419559 (E_RNA) where: Base-Base interactions energy: -524.909 where: short stacking energy: -238.631 Base-Backbone interact. energy: -0.305 local terms energy: -250.205359 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -54.179 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -74.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -790.803882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.803882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.803882 (E_RNA) where: Base-Base interactions energy: -548.707 where: short stacking energy: -245.171 Base-Backbone interact. energy: -0.556 local terms energy: -241.540327 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -731.657411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.657411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.657411 (E_RNA) where: Base-Base interactions energy: -492.249 where: short stacking energy: -229.324 Base-Backbone interact. energy: 0.708 local terms energy: -240.116342 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -68.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -660.748688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.748688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.748688 (E_RNA) where: Base-Base interactions energy: -444.698 where: short stacking energy: -197.847 Base-Backbone interact. energy: -0.259 local terms energy: -215.791748 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -38.034 tors. eta vs tors. theta energy: -58.634 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -591.581674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.581674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.581674 (E_RNA) where: Base-Base interactions energy: -392.745 where: short stacking energy: -163.048 Base-Backbone interact. energy: 6.686 local terms energy: -205.522504 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -583.559636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.559636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.559636 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.571 local terms energy: -193.379298 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -449.437774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.437774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.437774 (E_RNA) where: Base-Base interactions energy: -274.134 where: short stacking energy: -141.571 Base-Backbone interact. energy: -1.121 local terms energy: -174.182693 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -227.145338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.145338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.145338 (E_RNA) where: Base-Base interactions energy: -91.953 where: short stacking energy: -76.913 Base-Backbone interact. energy: -1.389 local terms energy: -133.803499 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -6.195 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: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -205.750076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.750076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.750076 (E_RNA) where: Base-Base interactions energy: -64.279 where: short stacking energy: -60.132 Base-Backbone interact. energy: 1.973 local terms energy: -143.444578 where: bonds (distance) C4'-P energy: -35.905 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -194.275099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.275099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.275099 (E_RNA) where: Base-Base interactions energy: -44.760 where: short stacking energy: -35.329 Base-Backbone interact. energy: -1.331 local terms energy: -148.183495 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: 4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -791.612895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.612895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.612895 (E_RNA) where: Base-Base interactions energy: -546.652 where: short stacking energy: -236.437 Base-Backbone interact. energy: -0.059 local terms energy: -244.902463 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -70.768 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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -784.161733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.161733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.161733 (E_RNA) where: Base-Base interactions energy: -533.758 where: short stacking energy: -245.833 Base-Backbone interact. energy: -0.504 local terms energy: -249.899716 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -77.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -718.975750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.975750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.975750 (E_RNA) where: Base-Base interactions energy: -503.458 where: short stacking energy: -234.019 Base-Backbone interact. energy: 2.955 local terms energy: -218.472890 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -67.937 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: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -702.663253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.663253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.663253 (E_RNA) where: Base-Base interactions energy: -458.534 where: short stacking energy: -217.419 Base-Backbone interact. energy: -0.053 local terms energy: -244.075781 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -76.471 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -601.120623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.120623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.120623 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -175.326 Base-Backbone interact. energy: -1.098 local terms energy: -193.472685 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -569.827418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.827418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.827418 (E_RNA) where: Base-Base interactions energy: -375.792 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.774 local terms energy: -193.261436 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -446.365466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.365466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.365466 (E_RNA) where: Base-Base interactions energy: -280.580 where: short stacking energy: -140.866 Base-Backbone interact. energy: -1.691 local terms energy: -164.094401 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -279.490659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.490659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.490659 (E_RNA) where: Base-Base interactions energy: -141.719 where: short stacking energy: -103.245 Base-Backbone interact. energy: -0.279 local terms energy: -137.492139 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -46.692 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -201.810504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.810504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.810504 (E_RNA) where: Base-Base interactions energy: -65.005 where: short stacking energy: -51.010 Base-Backbone interact. energy: 1.784 local terms energy: -138.589249 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -192.781191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.781191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.781191 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -57.471 Base-Backbone interact. energy: 0.750 local terms energy: -128.031463 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: 12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -771.209931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.209931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.209931 (E_RNA) where: Base-Base interactions energy: -524.961 where: short stacking energy: -216.116 Base-Backbone interact. energy: 0.175 local terms energy: -246.424596 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -50.136 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -64.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -776.646925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.646925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.646925 (E_RNA) where: Base-Base interactions energy: -529.510 where: short stacking energy: -235.405 Base-Backbone interact. energy: 1.145 local terms energy: -248.281919 where: bonds (distance) C4'-P energy: -42.638 bonds (distance) P-C4' energy: -50.257 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -72.072 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: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -735.026173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.026173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.026173 (E_RNA) where: Base-Base interactions energy: -502.196 where: short stacking energy: -229.832 Base-Backbone interact. energy: -0.226 local terms energy: -232.604029 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -64.114 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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -684.493689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.493689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.493689 (E_RNA) where: Base-Base interactions energy: -461.085 where: short stacking energy: -203.883 Base-Backbone interact. energy: 0.789 local terms energy: -224.197403 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -63.000 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: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -645.871751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.871751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.871751 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -193.963 Base-Backbone interact. energy: -0.750 local terms energy: -207.941180 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -46.483 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -557.973213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.973213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.973213 (E_RNA) where: Base-Base interactions energy: -345.397 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.790 local terms energy: -211.785888 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -462.953200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.953200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.953200 (E_RNA) where: Base-Base interactions energy: -275.212 where: short stacking energy: -137.774 Base-Backbone interact. energy: -0.721 local terms energy: -187.020622 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -31.183 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: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -328.491240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.491240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.491240 (E_RNA) where: Base-Base interactions energy: -186.480 where: short stacking energy: -100.517 Base-Backbone interact. energy: -1.060 local terms energy: -140.951773 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -210.220306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.220306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.220306 (E_RNA) where: Base-Base interactions energy: -94.015 where: short stacking energy: -67.937 Base-Backbone interact. energy: -0.999 local terms energy: -115.206433 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: 8.857 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: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -238.809759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.809759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.809759 (E_RNA) where: Base-Base interactions energy: -128.600 where: short stacking energy: -94.735 Base-Backbone interact. energy: 0.910 local terms energy: -111.119015 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -7.469 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: 292 Temperature: 0.900000 Total energy: -791.355737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.355737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.355737 (E_RNA) where: Base-Base interactions energy: -536.035 where: short stacking energy: -250.760 Base-Backbone interact. energy: -0.415 local terms energy: -254.905106 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -51.767 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -76.952 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: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -758.447383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.447383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.447383 (E_RNA) where: Base-Base interactions energy: -518.377 where: short stacking energy: -225.008 Base-Backbone interact. energy: -0.755 local terms energy: -239.315142 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -66.669 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: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -726.386662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.386662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.386662 (E_RNA) where: Base-Base interactions energy: -501.954 where: short stacking energy: -243.732 Base-Backbone interact. energy: -0.707 local terms energy: -223.725632 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -68.709 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -679.401488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.401488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.401488 (E_RNA) where: Base-Base interactions energy: -453.313 where: short stacking energy: -201.246 Base-Backbone interact. energy: -0.171 local terms energy: -225.917294 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -38.089 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -637.857187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.857187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.857187 (E_RNA) where: Base-Base interactions energy: -435.370 where: short stacking energy: -191.012 Base-Backbone interact. energy: -1.374 local terms energy: -201.113469 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -54.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -532.575790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.575790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.575790 (E_RNA) where: Base-Base interactions energy: -331.266 where: short stacking energy: -157.708 Base-Backbone interact. energy: 2.770 local terms energy: -204.079326 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -44.915 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: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -476.703633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.703633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.703633 (E_RNA) where: Base-Base interactions energy: -289.406 where: short stacking energy: -151.466 Base-Backbone interact. energy: -1.234 local terms energy: -186.063679 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -35.636 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: 292 Temperature: 1.250000 Total energy: -294.622864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.622864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.622864 (E_RNA) where: Base-Base interactions energy: -133.126 where: short stacking energy: -70.575 Base-Backbone interact. energy: -0.786 local terms energy: -160.710047 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -9.597 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: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -209.918029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.918029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.918029 (E_RNA) where: Base-Base interactions energy: -70.664 where: short stacking energy: -62.380 Base-Backbone interact. energy: -0.677 local terms energy: -138.577093 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: 0.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -220.384078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.384078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.384078 (E_RNA) where: Base-Base interactions energy: -88.777 where: short stacking energy: -75.968 Base-Backbone interact. energy: -1.189 local terms energy: -130.418063 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -802.419979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.419979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.419979 (E_RNA) where: Base-Base interactions energy: -544.635 where: short stacking energy: -239.483 Base-Backbone interact. energy: 0.061 local terms energy: -257.845954 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -55.165 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -74.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -776.595376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.595376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.595376 (E_RNA) where: Base-Base interactions energy: -522.887 where: short stacking energy: -225.662 Base-Backbone interact. energy: -1.148 local terms energy: -252.559405 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -75.761 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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -720.925663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.925663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.925663 (E_RNA) where: Base-Base interactions energy: -488.493 where: short stacking energy: -224.437 Base-Backbone interact. energy: -0.557 local terms energy: -231.875910 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -69.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -675.774556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.774556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.774556 (E_RNA) where: Base-Base interactions energy: -446.173 where: short stacking energy: -212.448 Base-Backbone interact. energy: -0.468 local terms energy: -229.133811 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -66.535 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -646.955525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.955525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.955525 (E_RNA) where: Base-Base interactions energy: -415.895 where: short stacking energy: -204.131 Base-Backbone interact. energy: -0.092 local terms energy: -230.967907 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -65.267 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -539.031433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.031433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.031433 (E_RNA) where: Base-Base interactions energy: -351.082 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.248 local terms energy: -187.700989 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -449.493664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.493664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.493664 (E_RNA) where: Base-Base interactions energy: -277.161 where: short stacking energy: -136.926 Base-Backbone interact. energy: 1.124 local terms energy: -173.457359 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -29.284 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: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -281.161174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.161174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.161174 (E_RNA) where: Base-Base interactions energy: -128.497 where: short stacking energy: -76.700 Base-Backbone interact. energy: 0.511 local terms energy: -153.174939 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -7.747 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: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -203.021835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.021835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.021835 (E_RNA) where: Base-Base interactions energy: -89.316 where: short stacking energy: -73.507 Base-Backbone interact. energy: 0.299 local terms energy: -114.004672 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -212.936348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.936348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.936348 (E_RNA) where: Base-Base interactions energy: -61.612 where: short stacking energy: -54.267 Base-Backbone interact. energy: -0.792 local terms energy: -150.532480 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -792.723986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.723986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.723986 (E_RNA) where: Base-Base interactions energy: -530.571 where: short stacking energy: -251.577 Base-Backbone interact. energy: -0.292 local terms energy: -261.861779 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -75.160 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -779.595312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.595312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.595312 (E_RNA) where: Base-Base interactions energy: -533.719 where: short stacking energy: -233.971 Base-Backbone interact. energy: -0.203 local terms energy: -245.673268 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -70.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -692.609923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.609923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.609923 (E_RNA) where: Base-Base interactions energy: -465.048 where: short stacking energy: -206.196 Base-Backbone interact. energy: -0.232 local terms energy: -227.329055 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -698.783390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.783390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.783390 (E_RNA) where: Base-Base interactions energy: -466.804 where: short stacking energy: -201.392 Base-Backbone interact. energy: 0.280 local terms energy: -232.259083 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -58.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -626.252243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.252243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.252243 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -188.859 Base-Backbone interact. energy: 1.849 local terms energy: -218.472107 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -51.320 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: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -560.433350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.433350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433350 (E_RNA) where: Base-Base interactions energy: -356.960 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.298 local terms energy: -203.175924 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -440.148584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.148584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.148584 (E_RNA) where: Base-Base interactions energy: -256.999 where: short stacking energy: -135.663 Base-Backbone interact. energy: -0.713 local terms energy: -182.436702 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -31.773 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: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -265.648821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.648821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.648821 (E_RNA) where: Base-Base interactions energy: -114.881 where: short stacking energy: -83.319 Base-Backbone interact. energy: 0.092 local terms energy: -150.859635 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -203.146878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.146878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.146878 (E_RNA) where: Base-Base interactions energy: -59.451 where: short stacking energy: -46.976 Base-Backbone interact. energy: -0.083 local terms energy: -143.613297 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: 7.169 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -224.105080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.105080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.105080 (E_RNA) where: Base-Base interactions energy: -89.285 where: short stacking energy: -59.307 Base-Backbone interact. energy: -0.930 local terms energy: -133.890530 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -797.217092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.217092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.217092 (E_RNA) where: Base-Base interactions energy: -540.191 where: short stacking energy: -246.377 Base-Backbone interact. energy: -0.448 local terms energy: -256.578198 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -53.851 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -73.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -774.854039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.854039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.854039 (E_RNA) where: Base-Base interactions energy: -521.946 where: short stacking energy: -238.428 Base-Backbone interact. energy: -1.968 local terms energy: -250.940023 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -74.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -712.184299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.184299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.184299 (E_RNA) where: Base-Base interactions energy: -486.334 where: short stacking energy: -235.491 Base-Backbone interact. energy: -0.088 local terms energy: -225.761850 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -69.497 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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -694.699809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.699809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.699809 (E_RNA) where: Base-Base interactions energy: -463.546 where: short stacking energy: -213.791 Base-Backbone interact. energy: -0.552 local terms energy: -230.601702 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -52.435 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -612.875606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.875606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.875606 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -190.896 Base-Backbone interact. energy: -0.365 local terms energy: -193.724185 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -52.152 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: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -537.309791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.309791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.309791 (E_RNA) where: Base-Base interactions energy: -340.567 where: short stacking energy: -157.416 Base-Backbone interact. energy: 0.270 local terms energy: -197.012854 where: bonds (distance) C4'-P energy: -37.024 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -443.687206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.687206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.687206 (E_RNA) where: Base-Base interactions energy: -265.971 where: short stacking energy: -141.869 Base-Backbone interact. energy: 0.066 local terms energy: -177.781942 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.786 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: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -310.773902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.773902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.773902 (E_RNA) where: Base-Base interactions energy: -168.304 where: short stacking energy: -103.158 Base-Backbone interact. energy: -0.197 local terms energy: -142.273616 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -11.559 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: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -214.457467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.457467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.457467 (E_RNA) where: Base-Base interactions energy: -83.437 where: short stacking energy: -67.261 Base-Backbone interact. energy: -0.335 local terms energy: -130.686075 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -208.714496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.714496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.714496 (E_RNA) where: Base-Base interactions energy: -75.763 where: short stacking energy: -66.063 Base-Backbone interact. energy: -0.468 local terms energy: -132.483823 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -795.309709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.309709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.309709 (E_RNA) where: Base-Base interactions energy: -541.968 where: short stacking energy: -249.567 Base-Backbone interact. energy: 1.289 local terms energy: -254.631210 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -76.571 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: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -796.928429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.928429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.928429 (E_RNA) where: Base-Base interactions energy: -530.298 where: short stacking energy: -232.880 Base-Backbone interact. energy: -0.713 local terms energy: -265.916831 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -74.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -711.065866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.065866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.065866 (E_RNA) where: Base-Base interactions energy: -470.111 where: short stacking energy: -226.708 Base-Backbone interact. energy: -0.791 local terms energy: -240.163578 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -73.278 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -704.238576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.238576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.238576 (E_RNA) where: Base-Base interactions energy: -462.511 where: short stacking energy: -223.535 Base-Backbone interact. energy: -0.070 local terms energy: -241.657276 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -71.329 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -612.631139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.631139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.631139 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -181.819 Base-Backbone interact. energy: 1.158 local terms energy: -218.187891 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -46.275 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -520.819713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.819713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.819713 (E_RNA) where: Base-Base interactions energy: -342.700 where: short stacking energy: -144.401 Base-Backbone interact. energy: 0.381 local terms energy: -178.501262 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -36.301 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -436.340550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.340550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.340550 (E_RNA) where: Base-Base interactions energy: -254.658 where: short stacking energy: -126.834 Base-Backbone interact. energy: -0.545 local terms energy: -181.137299 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -282.649195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.649195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.649195 (E_RNA) where: Base-Base interactions energy: -142.474 where: short stacking energy: -77.488 Base-Backbone interact. energy: 1.674 local terms energy: -141.848780 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -200.589968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.589968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.589968 (E_RNA) where: Base-Base interactions energy: -74.448 where: short stacking energy: -53.620 Base-Backbone interact. energy: -0.751 local terms energy: -125.390949 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -200.490939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.490939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.490939 (E_RNA) where: Base-Base interactions energy: -73.392 where: short stacking energy: -70.609 Base-Backbone interact. energy: 0.169 local terms energy: -127.268129 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -26.533 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: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -793.480553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.480553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.480553 (E_RNA) where: Base-Base interactions energy: -539.616 where: short stacking energy: -240.980 Base-Backbone interact. energy: 1.559 local terms energy: -255.423967 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -75.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -771.396263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.396263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.396263 (E_RNA) where: Base-Base interactions energy: -518.925 where: short stacking energy: -241.241 Base-Backbone interact. energy: -1.386 local terms energy: -251.085971 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -78.371 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -722.635580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.635580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.635580 (E_RNA) where: Base-Base interactions energy: -482.936 where: short stacking energy: -224.883 Base-Backbone interact. energy: -1.450 local terms energy: -238.248924 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -65.181 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -682.431517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.431517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.431517 (E_RNA) where: Base-Base interactions energy: -469.194 where: short stacking energy: -216.627 Base-Backbone interact. energy: -0.115 local terms energy: -213.122750 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -64.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -638.800208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.800208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.800208 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -187.535 Base-Backbone interact. energy: -0.516 local terms energy: -215.485718 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -53.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -531.677672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.677672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.677672 (E_RNA) where: Base-Base interactions energy: -342.733 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.318 local terms energy: -188.626869 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -439.686094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.686094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.686094 (E_RNA) where: Base-Base interactions energy: -272.399 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.414 local terms energy: -166.873121 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -24.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -286.063416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.063416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.063416 (E_RNA) where: Base-Base interactions energy: -133.793 where: short stacking energy: -92.766 Base-Backbone interact. energy: -0.395 local terms energy: -151.875361 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -7.691 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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -212.876606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.876606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.876606 (E_RNA) where: Base-Base interactions energy: -77.136 where: short stacking energy: -73.538 Base-Backbone interact. energy: 1.717 local terms energy: -137.456875 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -229.348123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.348123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.348123 (E_RNA) where: Base-Base interactions energy: -108.384 where: short stacking energy: -65.790 Base-Backbone interact. energy: 0.620 local terms energy: -121.583890 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: 7.387 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: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -797.674306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.674306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.674306 (E_RNA) where: Base-Base interactions energy: -535.486 where: short stacking energy: -241.723 Base-Backbone interact. energy: -0.289 local terms energy: -261.899158 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -73.197 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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -781.757120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.757120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.757120 (E_RNA) where: Base-Base interactions energy: -528.618 where: short stacking energy: -228.095 Base-Backbone interact. energy: -1.036 local terms energy: -252.102545 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -72.137 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: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -744.505303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.505303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.505303 (E_RNA) where: Base-Base interactions energy: -497.147 where: short stacking energy: -229.628 Base-Backbone interact. energy: 0.504 local terms energy: -247.861925 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -64.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -674.683080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.683080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.683080 (E_RNA) where: Base-Base interactions energy: -446.981 where: short stacking energy: -215.428 Base-Backbone interact. energy: -0.494 local terms energy: -227.208239 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -65.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -636.239684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.239684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.239684 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -199.593 Base-Backbone interact. energy: 4.496 local terms energy: -214.289471 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -520.155361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.155361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.155361 (E_RNA) where: Base-Base interactions energy: -334.436 where: short stacking energy: -150.177 Base-Backbone interact. energy: 2.150 local terms energy: -187.869179 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -440.418527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.418527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.418527 (E_RNA) where: Base-Base interactions energy: -270.755 where: short stacking energy: -145.451 Base-Backbone interact. energy: -1.210 local terms energy: -168.453356 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -293.625596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.625596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.625596 (E_RNA) where: Base-Base interactions energy: -160.910 where: short stacking energy: -104.315 Base-Backbone interact. energy: -0.766 local terms energy: -131.949086 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -10.321 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: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -224.584938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.584938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.584938 (E_RNA) where: Base-Base interactions energy: -94.725 where: short stacking energy: -82.850 Base-Backbone interact. energy: 3.437 local terms energy: -133.296879 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -208.102126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.102126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.102126 (E_RNA) where: Base-Base interactions energy: -87.477 where: short stacking energy: -62.262 Base-Backbone interact. energy: -1.275 local terms energy: -119.349372 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: 10.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -811.341843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.341843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.341843 (E_RNA) where: Base-Base interactions energy: -545.815 where: short stacking energy: -250.845 Base-Backbone interact. energy: 0.392 local terms energy: -265.919354 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -79.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -763.043381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.043381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.043381 (E_RNA) where: Base-Base interactions energy: -523.776 where: short stacking energy: -221.389 Base-Backbone interact. energy: 0.013 local terms energy: -239.281149 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -69.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -724.613764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.613764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.613764 (E_RNA) where: Base-Base interactions energy: -478.480 where: short stacking energy: -218.182 Base-Backbone interact. energy: -0.285 local terms energy: -245.848927 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -677.010040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.010040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.010040 (E_RNA) where: Base-Base interactions energy: -448.953 where: short stacking energy: -201.365 Base-Backbone interact. energy: 0.804 local terms energy: -228.860726 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -65.644 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: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -627.584119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.584119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.584119 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.342 local terms energy: -212.558164 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -60.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -527.553017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.553017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.553017 (E_RNA) where: Base-Base interactions energy: -330.503 where: short stacking energy: -164.013 Base-Backbone interact. energy: 4.102 local terms energy: -201.152264 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -440.281485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.281485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.281485 (E_RNA) where: Base-Base interactions energy: -275.448 where: short stacking energy: -131.727 Base-Backbone interact. energy: 0.302 local terms energy: -165.135742 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -286.562404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.562404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.562404 (E_RNA) where: Base-Base interactions energy: -148.838 where: short stacking energy: -89.872 Base-Backbone interact. energy: 1.281 local terms energy: -139.005533 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -222.390253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.390253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.390253 (E_RNA) where: Base-Base interactions energy: -90.745 where: short stacking energy: -77.191 Base-Backbone interact. energy: -0.752 local terms energy: -130.893377 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -205.479803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.479803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.479803 (E_RNA) where: Base-Base interactions energy: -66.622 where: short stacking energy: -62.279 Base-Backbone interact. energy: -0.501 local terms energy: -138.357354 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: 2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -789.523306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.523306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.523306 (E_RNA) where: Base-Base interactions energy: -529.473 where: short stacking energy: -227.582 Base-Backbone interact. energy: -1.130 local terms energy: -258.921114 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -799.717690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.717690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.717690 (E_RNA) where: Base-Base interactions energy: -544.462 where: short stacking energy: -252.530 Base-Backbone interact. energy: -0.468 local terms energy: -254.787749 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -52.358 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -71.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -719.129946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.129946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.129946 (E_RNA) where: Base-Base interactions energy: -485.218 where: short stacking energy: -220.606 Base-Backbone interact. energy: -0.293 local terms energy: -233.618855 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -66.879 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: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -699.288612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.288612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.288612 (E_RNA) where: Base-Base interactions energy: -468.155 where: short stacking energy: -234.809 Base-Backbone interact. energy: -0.398 local terms energy: -230.735417 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -69.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -648.866128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.866128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.866128 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -189.106 Base-Backbone interact. energy: -0.197 local terms energy: -207.976903 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -66.699 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: 300 Temperature: 1.150000 Total energy: -544.423873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.423873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.423873 (E_RNA) where: Base-Base interactions energy: -347.309 where: short stacking energy: -175.497 Base-Backbone interact. energy: 1.814 local terms energy: -198.928981 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -451.177191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.177191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.177191 (E_RNA) where: Base-Base interactions energy: -265.346 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.467 local terms energy: -185.364528 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -373.734925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.734925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.734925 (E_RNA) where: Base-Base interactions energy: -216.876 where: short stacking energy: -94.882 Base-Backbone interact. energy: -1.829 local terms energy: -155.029682 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -220.462720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.462720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.462720 (E_RNA) where: Base-Base interactions energy: -60.786 where: short stacking energy: -57.462 Base-Backbone interact. energy: -1.207 local terms energy: -158.470001 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -210.842471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.842471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.842471 (E_RNA) where: Base-Base interactions energy: -72.702 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.982 local terms energy: -137.158733 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -7.061 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -791.241733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.241733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.241733 (E_RNA) where: Base-Base interactions energy: -532.690 where: short stacking energy: -227.423 Base-Backbone interact. energy: -0.920 local terms energy: -257.632032 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -71.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -770.822208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.822208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.822208 (E_RNA) where: Base-Base interactions energy: -536.291 where: short stacking energy: -242.053 Base-Backbone interact. energy: -0.336 local terms energy: -234.195627 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -51.142 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -752.235374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.235374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.235374 (E_RNA) where: Base-Base interactions energy: -513.210 where: short stacking energy: -238.312 Base-Backbone interact. energy: -0.215 local terms energy: -238.809867 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -647.950360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.950360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.950360 (E_RNA) where: Base-Base interactions energy: -423.566 where: short stacking energy: -187.352 Base-Backbone interact. energy: -0.437 local terms energy: -223.947383 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -31.669 tors. eta vs tors. theta energy: -53.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -673.003277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.003277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.003277 (E_RNA) where: Base-Base interactions energy: -442.688 where: short stacking energy: -209.370 Base-Backbone interact. energy: 0.217 local terms energy: -230.532514 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -71.014 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: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -523.817332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.817332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.817332 (E_RNA) where: Base-Base interactions energy: -344.341 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.116 local terms energy: -179.360532 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -32.223 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: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -451.300787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.300787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.300787 (E_RNA) where: Base-Base interactions energy: -275.718 where: short stacking energy: -132.501 Base-Backbone interact. energy: -0.436 local terms energy: -175.147706 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -353.622777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.622777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.622777 (E_RNA) where: Base-Base interactions energy: -191.095 where: short stacking energy: -83.131 Base-Backbone interact. energy: -0.165 local terms energy: -162.363024 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -210.667673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.667673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.667673 (E_RNA) where: Base-Base interactions energy: -85.932 where: short stacking energy: -54.051 Base-Backbone interact. energy: -1.109 local terms energy: -123.626083 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: 8.181 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: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -196.450064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.450064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.450064 (E_RNA) where: Base-Base interactions energy: -73.684 where: short stacking energy: -40.017 Base-Backbone interact. energy: -0.449 local terms energy: -122.316929 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: 3.727 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: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -789.648556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.648556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.648556 (E_RNA) where: Base-Base interactions energy: -538.096 where: short stacking energy: -239.609 Base-Backbone interact. energy: -0.656 local terms energy: -250.897401 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -72.880 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: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -780.930460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.930460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.930460 (E_RNA) where: Base-Base interactions energy: -536.492 where: short stacking energy: -229.029 Base-Backbone interact. energy: -0.950 local terms energy: -243.488575 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -68.846 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -736.514302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.514302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.514302 (E_RNA) where: Base-Base interactions energy: -500.505 where: short stacking energy: -225.157 Base-Backbone interact. energy: -1.598 local terms energy: -234.410992 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -68.204 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -634.640259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.640259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.640259 (E_RNA) where: Base-Base interactions energy: -436.203 where: short stacking energy: -186.533 Base-Backbone interact. energy: -1.066 local terms energy: -197.371163 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -56.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -649.156532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.156532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.156532 (E_RNA) where: Base-Base interactions energy: -444.256 where: short stacking energy: -198.810 Base-Backbone interact. energy: 1.072 local terms energy: -205.972411 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -57.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -540.861364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.861364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.861364 (E_RNA) where: Base-Base interactions energy: -352.697 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.454 local terms energy: -187.711020 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -446.595146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.595146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.595146 (E_RNA) where: Base-Base interactions energy: -256.737 where: short stacking energy: -134.837 Base-Backbone interact. energy: 0.081 local terms energy: -189.938426 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -353.222853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.222853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.222853 (E_RNA) where: Base-Base interactions energy: -186.328 where: short stacking energy: -93.463 Base-Backbone interact. energy: -0.584 local terms energy: -166.310481 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -19.053 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -215.423975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.423975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.423975 (E_RNA) where: Base-Base interactions energy: -79.958 where: short stacking energy: -78.580 Base-Backbone interact. energy: 1.753 local terms energy: -137.219133 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -0.725 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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -231.929441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.929441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.929441 (E_RNA) where: Base-Base interactions energy: -100.567 where: short stacking energy: -75.859 Base-Backbone interact. energy: 0.136 local terms energy: -131.498824 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -807.251870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.251870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.251870 (E_RNA) where: Base-Base interactions energy: -564.931 where: short stacking energy: -258.071 Base-Backbone interact. energy: -1.127 local terms energy: -241.193943 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -76.701 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: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -778.236379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.236379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.236379 (E_RNA) where: Base-Base interactions energy: -536.127 where: short stacking energy: -231.551 Base-Backbone interact. energy: -1.100 local terms energy: -241.009164 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -68.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -726.436292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.436292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.436292 (E_RNA) where: Base-Base interactions energy: -477.945 where: short stacking energy: -216.812 Base-Backbone interact. energy: -0.057 local terms energy: -248.433986 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -72.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -656.766658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.766658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.766658 (E_RNA) where: Base-Base interactions energy: -441.994 where: short stacking energy: -195.586 Base-Backbone interact. energy: -0.550 local terms energy: -214.222058 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -54.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -611.622788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.622788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622788 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.785 local terms energy: -207.678499 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -58.441 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: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -524.893082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.893082 (E_RNA) where: Base-Base interactions energy: -338.164 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.210 local terms energy: -186.518640 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -432.527512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.527512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.527512 (E_RNA) where: Base-Base interactions energy: -250.699 where: short stacking energy: -114.665 Base-Backbone interact. energy: -0.561 local terms energy: -181.267670 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -369.244575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.244575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.244575 (E_RNA) where: Base-Base interactions energy: -223.407 where: short stacking energy: -113.782 Base-Backbone interact. energy: -0.844 local terms energy: -144.993878 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -20.436 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: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -214.348625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.348625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.348625 (E_RNA) where: Base-Base interactions energy: -89.341 where: short stacking energy: -77.066 Base-Backbone interact. energy: -1.084 local terms energy: -123.923881 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: 4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -194.575714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.575714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.575714 (E_RNA) where: Base-Base interactions energy: -54.082 where: short stacking energy: -49.674 Base-Backbone interact. energy: -1.125 local terms energy: -139.369256 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: 3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -811.057064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.057064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.057064 (E_RNA) where: Base-Base interactions energy: -557.279 where: short stacking energy: -252.221 Base-Backbone interact. energy: -0.674 local terms energy: -253.103746 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -77.814 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: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -773.850890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.850890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.850890 (E_RNA) where: Base-Base interactions energy: -523.124 where: short stacking energy: -232.650 Base-Backbone interact. energy: -1.038 local terms energy: -249.688734 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -76.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -727.487454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.487454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.487454 (E_RNA) where: Base-Base interactions energy: -490.713 where: short stacking energy: -233.747 Base-Backbone interact. energy: -1.167 local terms energy: -235.607060 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -65.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -677.241141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.241141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.241141 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -207.506 Base-Backbone interact. energy: 0.102 local terms energy: -236.834482 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -62.214 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: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -611.140161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.140161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.140161 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -183.761 Base-Backbone interact. energy: -0.436 local terms energy: -213.687095 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -542.951148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.951148 (E_RNA) where: Base-Base interactions energy: -347.562 where: short stacking energy: -161.774 Base-Backbone interact. energy: 0.134 local terms energy: -195.522879 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -437.437028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.437028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.437028 (E_RNA) where: Base-Base interactions energy: -248.278 where: short stacking energy: -134.982 Base-Backbone interact. energy: 2.186 local terms energy: -191.344927 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -33.711 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: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -350.729733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.729733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.729733 (E_RNA) where: Base-Base interactions energy: -186.539 where: short stacking energy: -82.263 Base-Backbone interact. energy: 0.722 local terms energy: -164.912899 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -11.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -224.685499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.685499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.685499 (E_RNA) where: Base-Base interactions energy: -92.083 where: short stacking energy: -69.622 Base-Backbone interact. energy: 0.901 local terms energy: -133.503039 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -38.835 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.343 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -184.003276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.003276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.003276 (E_RNA) where: Base-Base interactions energy: -66.358 where: short stacking energy: -54.451 Base-Backbone interact. energy: -0.033 local terms energy: -117.613076 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: 11.287 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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -795.012925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.012925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.012925 (E_RNA) where: Base-Base interactions energy: -548.329 where: short stacking energy: -233.480 Base-Backbone interact. energy: 0.481 local terms energy: -247.164435 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -74.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -777.279032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.279032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.279032 (E_RNA) where: Base-Base interactions energy: -538.005 where: short stacking energy: -225.822 Base-Backbone interact. energy: -0.457 local terms energy: -238.817413 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -72.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -735.635133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.635133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.635133 (E_RNA) where: Base-Base interactions energy: -477.682 where: short stacking energy: -223.281 Base-Backbone interact. energy: -0.465 local terms energy: -257.488426 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -73.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -668.209386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.209386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.209386 (E_RNA) where: Base-Base interactions energy: -456.894 where: short stacking energy: -201.179 Base-Backbone interact. energy: 0.355 local terms energy: -211.669983 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -61.325 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: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -632.676862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.676862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.676862 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -198.622 Base-Backbone interact. energy: 0.450 local terms energy: -218.826534 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -54.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -561.630646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.630646 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -151.017 Base-Backbone interact. energy: 1.281 local terms energy: -197.794501 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -452.284252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.284252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.284252 (E_RNA) where: Base-Base interactions energy: -270.974 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.142 local terms energy: -181.168128 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -325.200825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.200825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.200825 (E_RNA) where: Base-Base interactions energy: -179.551 where: short stacking energy: -95.276 Base-Backbone interact. energy: -0.684 local terms energy: -144.965515 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -224.676707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.676707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.676707 (E_RNA) where: Base-Base interactions energy: -88.372 where: short stacking energy: -61.073 Base-Backbone interact. energy: 1.705 local terms energy: -138.009754 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: 3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -197.558630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.558630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.558630 (E_RNA) where: Base-Base interactions energy: -74.647 where: short stacking energy: -54.626 Base-Backbone interact. energy: -0.807 local terms energy: -122.104882 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: 0.076 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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -780.895182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.895182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.895182 (E_RNA) where: Base-Base interactions energy: -525.275 where: short stacking energy: -241.324 Base-Backbone interact. energy: -0.969 local terms energy: -254.651397 where: bonds (distance) C4'-P energy: -45.655 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -77.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -785.213508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.213508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.213508 (E_RNA) where: Base-Base interactions energy: -541.445 where: short stacking energy: -243.061 Base-Backbone interact. energy: 0.369 local terms energy: -244.137439 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -74.133 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: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -733.586497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.586497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.586497 (E_RNA) where: Base-Base interactions energy: -486.399 where: short stacking energy: -225.759 Base-Backbone interact. energy: -0.419 local terms energy: -246.769202 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -72.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -653.002372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.002372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.002372 (E_RNA) where: Base-Base interactions energy: -431.092 where: short stacking energy: -204.678 Base-Backbone interact. energy: -0.117 local terms energy: -221.793353 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -66.367 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -560.672659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.672659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.672659 (E_RNA) where: Base-Base interactions energy: -361.854 where: short stacking energy: -148.874 Base-Backbone interact. energy: -1.649 local terms energy: -197.169656 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -599.927829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.927829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927829 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.831 local terms energy: -205.712809 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -54.986 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: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -478.467969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.467969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.467969 (E_RNA) where: Base-Base interactions energy: -285.808 where: short stacking energy: -145.247 Base-Backbone interact. energy: -0.829 local terms energy: -191.831049 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -326.481410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.481410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.481410 (E_RNA) where: Base-Base interactions energy: -182.682 where: short stacking energy: -88.348 Base-Backbone interact. energy: -0.119 local terms energy: -143.679971 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: 1.621 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: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -208.248550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.248550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.248550 (E_RNA) where: Base-Base interactions energy: -75.904 where: short stacking energy: -71.545 Base-Backbone interact. energy: 0.502 local terms energy: -132.846703 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: 3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -187.229926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.229926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.229926 (E_RNA) where: Base-Base interactions energy: -53.975 where: short stacking energy: -50.123 Base-Backbone interact. energy: -0.485 local terms energy: -132.770616 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: 4.642 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: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -778.775763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.775763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.775763 (E_RNA) where: Base-Base interactions energy: -522.151 where: short stacking energy: -232.875 Base-Backbone interact. energy: -0.543 local terms energy: -256.082328 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -56.361 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -69.323 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: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -741.674815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.674815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.674815 (E_RNA) where: Base-Base interactions energy: -506.448 where: short stacking energy: -235.964 Base-Backbone interact. energy: -1.053 local terms energy: -234.173933 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -67.781 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: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -767.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.823942 (E_RNA) where: Base-Base interactions energy: -520.312 where: short stacking energy: -241.395 Base-Backbone interact. energy: -0.554 local terms energy: -246.957703 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -82.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -666.672049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.672049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.672049 (E_RNA) where: Base-Base interactions energy: -448.657 where: short stacking energy: -196.993 Base-Backbone interact. energy: -1.015 local terms energy: -217.000014 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -53.272 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -589.466861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.466861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.466861 (E_RNA) where: Base-Base interactions energy: -382.789 where: short stacking energy: -174.220 Base-Backbone interact. energy: -0.260 local terms energy: -206.417865 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -55.841 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -594.783355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.783355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.783355 (E_RNA) where: Base-Base interactions energy: -381.783 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.323 local terms energy: -212.678088 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -54.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -420.126640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.126640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.126640 (E_RNA) where: Base-Base interactions energy: -246.389 where: short stacking energy: -133.715 Base-Backbone interact. energy: -0.411 local terms energy: -173.326045 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -25.893 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: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -292.833392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.833392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.833392 (E_RNA) where: Base-Base interactions energy: -143.356 where: short stacking energy: -92.810 Base-Backbone interact. energy: 0.257 local terms energy: -149.734666 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -16.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -230.868919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.868919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.868919 (E_RNA) where: Base-Base interactions energy: -102.184 where: short stacking energy: -54.339 Base-Backbone interact. energy: -1.838 local terms energy: -126.847665 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: 5.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -185.046483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.046483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.046483 (E_RNA) where: Base-Base interactions energy: -85.166 where: short stacking energy: -38.913 Base-Backbone interact. energy: -1.736 local terms energy: -98.144459 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: 12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -783.078114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.078114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.078114 (E_RNA) where: Base-Base interactions energy: -545.227 where: short stacking energy: -225.384 Base-Backbone interact. energy: -0.333 local terms energy: -237.517457 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -60.915 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -738.991936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.991936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.991936 (E_RNA) where: Base-Base interactions energy: -505.779 where: short stacking energy: -234.753 Base-Backbone interact. energy: -0.456 local terms energy: -232.757536 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -71.664 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: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -763.252209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.252209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.252209 (E_RNA) where: Base-Base interactions energy: -515.042 where: short stacking energy: -230.012 Base-Backbone interact. energy: -0.419 local terms energy: -247.791298 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -74.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -672.763708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.763708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.763708 (E_RNA) where: Base-Base interactions energy: -453.654 where: short stacking energy: -209.083 Base-Backbone interact. energy: -0.474 local terms energy: -218.636176 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -618.144020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.144020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.144020 (E_RNA) where: Base-Base interactions energy: -410.897 where: short stacking energy: -187.179 Base-Backbone interact. energy: -0.839 local terms energy: -206.407105 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -50.054 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: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -545.469994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.469994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.469994 (E_RNA) where: Base-Base interactions energy: -349.236 where: short stacking energy: -164.719 Base-Backbone interact. energy: -1.601 local terms energy: -194.633180 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -459.771262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.771262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.771262 (E_RNA) where: Base-Base interactions energy: -274.521 where: short stacking energy: -141.001 Base-Backbone interact. energy: 0.860 local terms energy: -186.110219 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -268.721604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.721604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.721604 (E_RNA) where: Base-Base interactions energy: -122.627 where: short stacking energy: -79.193 Base-Backbone interact. energy: -1.955 local terms energy: -144.139363 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -10.362 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: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -224.352951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.352951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.352951 (E_RNA) where: Base-Base interactions energy: -101.887 where: short stacking energy: -71.712 Base-Backbone interact. energy: -1.585 local terms energy: -120.880333 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: 6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -198.471269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.471269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.471269 (E_RNA) where: Base-Base interactions energy: -69.093 where: short stacking energy: -52.483 Base-Backbone interact. energy: -0.535 local terms energy: -128.843788 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -1.495 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: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -790.401859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.401859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.401859 (E_RNA) where: Base-Base interactions energy: -550.758 where: short stacking energy: -224.749 Base-Backbone interact. energy: 0.056 local terms energy: -239.699935 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -35.134 tors. eta vs tors. theta energy: -63.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -792.262211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.262211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.262211 (E_RNA) where: Base-Base interactions energy: -532.049 where: short stacking energy: -242.800 Base-Backbone interact. energy: -0.751 local terms energy: -259.461789 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -80.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -717.214468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.214468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.214468 (E_RNA) where: Base-Base interactions energy: -470.797 where: short stacking energy: -215.352 Base-Backbone interact. energy: -1.701 local terms energy: -244.716528 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -653.197545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.197545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.197545 (E_RNA) where: Base-Base interactions energy: -439.549 where: short stacking energy: -215.933 Base-Backbone interact. energy: -0.544 local terms energy: -213.103898 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -629.948317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.948317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.948317 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -174.925 Base-Backbone interact. energy: -0.428 local terms energy: -208.673506 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -47.814 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -26.019 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: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -585.610836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.610836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.610836 (E_RNA) where: Base-Base interactions energy: -375.240 where: short stacking energy: -171.276 Base-Backbone interact. energy: -1.222 local terms energy: -209.148370 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -443.543888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.543888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.543888 (E_RNA) where: Base-Base interactions energy: -270.052 where: short stacking energy: -134.411 Base-Backbone interact. energy: -1.256 local terms energy: -172.235755 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -20.806 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: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -272.188404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.188404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.188404 (E_RNA) where: Base-Base interactions energy: -119.627 where: short stacking energy: -72.582 Base-Backbone interact. energy: -0.366 local terms energy: -152.195229 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -1.146 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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -258.310700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.310700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.310700 (E_RNA) where: Base-Base interactions energy: -129.071 where: short stacking energy: -66.014 Base-Backbone interact. energy: -0.726 local terms energy: -128.513143 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -15.703 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: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -204.235496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.235496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.235496 (E_RNA) where: Base-Base interactions energy: -64.067 where: short stacking energy: -57.418 Base-Backbone interact. energy: -0.549 local terms energy: -139.620230 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: 3.667 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -783.313603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.313603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.313603 (E_RNA) where: Base-Base interactions energy: -546.548 where: short stacking energy: -225.523 Base-Backbone interact. energy: -0.570 local terms energy: -236.195609 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -59.202 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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -795.170880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.170880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.170880 (E_RNA) where: Base-Base interactions energy: -550.110 where: short stacking energy: -249.900 Base-Backbone interact. energy: -0.579 local terms energy: -244.482080 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -75.759 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: 310 Temperature: 1.000000 Total energy: -725.970780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.970780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.970780 (E_RNA) where: Base-Base interactions energy: -491.877 where: short stacking energy: -226.137 Base-Backbone interact. energy: 0.971 local terms energy: -235.064660 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -72.250 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: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -684.978530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.978530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.978530 (E_RNA) where: Base-Base interactions energy: -449.931 where: short stacking energy: -199.893 Base-Backbone interact. energy: -0.718 local terms energy: -234.329845 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -591.668238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.668238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.668238 (E_RNA) where: Base-Base interactions energy: -400.517 where: short stacking energy: -174.919 Base-Backbone interact. energy: -0.257 local terms energy: -190.894035 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -597.853324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.853324 (E_RNA) where: Base-Base interactions energy: -396.993 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.676 local terms energy: -200.184080 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -434.746712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.746712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.746712 (E_RNA) where: Base-Base interactions energy: -256.674 where: short stacking energy: -134.324 Base-Backbone interact. energy: -0.639 local terms energy: -177.433661 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -30.859 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: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -257.040083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.040083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.040083 (E_RNA) where: Base-Base interactions energy: -135.113 where: short stacking energy: -85.568 Base-Backbone interact. energy: -1.820 local terms energy: -120.107036 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -283.550107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.550107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.550107 (E_RNA) where: Base-Base interactions energy: -130.011 where: short stacking energy: -72.365 Base-Backbone interact. energy: -1.018 local terms energy: -152.521859 where: bonds (distance) C4'-P energy: -35.381 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -14.931 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -197.964443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.964443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.964443 (E_RNA) where: Base-Base interactions energy: -67.481 where: short stacking energy: -59.360 Base-Backbone interact. energy: 2.924 local terms energy: -133.407412 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: 0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -792.014514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.014514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.014514 (E_RNA) where: Base-Base interactions energy: -559.217 where: short stacking energy: -228.687 Base-Backbone interact. energy: 0.365 local terms energy: -233.162178 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -64.982 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -731.258840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.258840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.258840 (E_RNA) where: Base-Base interactions energy: -484.303 where: short stacking energy: -224.970 Base-Backbone interact. energy: -0.597 local terms energy: -246.358568 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -65.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -778.777405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.777405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.777405 (E_RNA) where: Base-Base interactions energy: -533.381 where: short stacking energy: -239.767 Base-Backbone interact. energy: -0.268 local terms energy: -245.127930 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -73.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -675.655674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.655674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.655674 (E_RNA) where: Base-Base interactions energy: -448.749 where: short stacking energy: -193.437 Base-Backbone interact. energy: -1.223 local terms energy: -225.683798 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -630.440371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.440371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.440371 (E_RNA) where: Base-Base interactions energy: -398.254 where: short stacking energy: -183.550 Base-Backbone interact. energy: 1.885 local terms energy: -234.071138 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -55.013 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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -604.343366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.343366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.343366 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.120 local terms energy: -208.662566 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -425.353329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.353329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.353329 (E_RNA) where: Base-Base interactions energy: -249.689 where: short stacking energy: -128.230 Base-Backbone interact. energy: -1.257 local terms energy: -174.406713 where: bonds (distance) C4'-P energy: -43.366 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -269.621946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.621946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.621946 (E_RNA) where: Base-Base interactions energy: -141.518 where: short stacking energy: -87.544 Base-Backbone interact. energy: 4.197 local terms energy: -132.301761 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -210.607848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.607848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.607848 (E_RNA) where: Base-Base interactions energy: -73.967 where: short stacking energy: -73.967 Base-Backbone interact. energy: -0.290 local terms energy: -136.351432 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -205.291154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.291154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.291154 (E_RNA) where: Base-Base interactions energy: -64.393 where: short stacking energy: -46.722 Base-Backbone interact. energy: 2.461 local terms energy: -143.359433 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -1.123 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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -805.392810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.392810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.392810 (E_RNA) where: Base-Base interactions energy: -542.881 where: short stacking energy: -226.263 Base-Backbone interact. energy: -1.087 local terms energy: -261.425042 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -64.950 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: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -728.827387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.827387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.827387 (E_RNA) where: Base-Base interactions energy: -497.624 where: short stacking energy: -228.650 Base-Backbone interact. energy: -1.038 local terms energy: -230.165806 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -773.839746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.839746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.839746 (E_RNA) where: Base-Base interactions energy: -516.281 where: short stacking energy: -241.058 Base-Backbone interact. energy: 1.022 local terms energy: -258.580407 where: bonds (distance) C4'-P energy: -46.732 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -77.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -649.336228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.336228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.336228 (E_RNA) where: Base-Base interactions energy: -423.708 where: short stacking energy: -196.877 Base-Backbone interact. energy: -0.742 local terms energy: -224.886648 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -54.700 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: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -617.437948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.437948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.437948 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.378 local terms energy: -207.344221 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.056 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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -581.832669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.832669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.832669 (E_RNA) where: Base-Base interactions energy: -373.143 where: short stacking energy: -154.348 Base-Backbone interact. energy: -1.833 local terms energy: -206.856657 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -438.046957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.046957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.046957 (E_RNA) where: Base-Base interactions energy: -277.123 where: short stacking energy: -134.999 Base-Backbone interact. energy: 0.043 local terms energy: -160.966909 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -277.504741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.504741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.504741 (E_RNA) where: Base-Base interactions energy: -135.749 where: short stacking energy: -86.429 Base-Backbone interact. energy: 1.019 local terms energy: -142.774768 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -227.216125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.216125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.216125 (E_RNA) where: Base-Base interactions energy: -77.463 where: short stacking energy: -71.820 Base-Backbone interact. energy: 3.671 local terms energy: -153.424701 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -9.439 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: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -208.599083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.599083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.599083 (E_RNA) where: Base-Base interactions energy: -89.868 where: short stacking energy: -57.829 Base-Backbone interact. energy: -1.099 local terms energy: -117.631973 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -10.510 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -782.452118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.452118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.452118 (E_RNA) where: Base-Base interactions energy: -535.521 where: short stacking energy: -219.600 Base-Backbone interact. energy: -0.695 local terms energy: -246.236097 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -797.197758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.197758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.197758 (E_RNA) where: Base-Base interactions energy: -549.414 where: short stacking energy: -244.127 Base-Backbone interact. energy: 0.352 local terms energy: -248.135740 where: bonds (distance) C4'-P energy: -51.571 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -53.510 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -72.094 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -711.485279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.485279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.485279 (E_RNA) where: Base-Base interactions energy: -469.276 where: short stacking energy: -222.999 Base-Backbone interact. energy: -0.553 local terms energy: -241.656328 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -71.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -643.114953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.114953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.114953 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -184.733 Base-Backbone interact. energy: -0.545 local terms energy: -224.082703 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -59.978 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -633.835747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.835747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.835747 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -197.931 Base-Backbone interact. energy: 0.213 local terms energy: -215.996055 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -60.549 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: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -577.719792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.719792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.719792 (E_RNA) where: Base-Base interactions energy: -369.596 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.827 local terms energy: -207.297037 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -436.410841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.410841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.410841 (E_RNA) where: Base-Base interactions energy: -258.974 where: short stacking energy: -131.871 Base-Backbone interact. energy: -1.153 local terms energy: -176.283633 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -45.361 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -30.061 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: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -266.355736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.355736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.355736 (E_RNA) where: Base-Base interactions energy: -117.930 where: short stacking energy: -78.831 Base-Backbone interact. energy: 0.452 local terms energy: -148.877665 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -234.324399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.324399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.324399 (E_RNA) where: Base-Base interactions energy: -105.718 where: short stacking energy: -75.495 Base-Backbone interact. energy: 3.162 local terms energy: -131.768032 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -38.686 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -206.930699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.930699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.930699 (E_RNA) where: Base-Base interactions energy: -73.578 where: short stacking energy: -63.585 Base-Backbone interact. energy: -0.826 local terms energy: -132.527120 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: 9.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -803.292878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.292878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.292878 (E_RNA) where: Base-Base interactions energy: -544.037 where: short stacking energy: -239.577 Base-Backbone interact. energy: -0.624 local terms energy: -258.631758 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -78.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -760.324982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.324982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.324982 (E_RNA) where: Base-Base interactions energy: -537.972 where: short stacking energy: -231.036 Base-Backbone interact. energy: -1.405 local terms energy: -220.948126 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -740.073330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.073330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.073330 (E_RNA) where: Base-Base interactions energy: -488.066 where: short stacking energy: -226.983 Base-Backbone interact. energy: -0.051 local terms energy: -251.956530 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -652.611446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.611446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.611446 (E_RNA) where: Base-Base interactions energy: -432.694 where: short stacking energy: -202.829 Base-Backbone interact. energy: -1.942 local terms energy: -217.975419 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -59.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -614.113064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.113064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.113064 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -189.414 Base-Backbone interact. energy: -0.780 local terms energy: -198.111697 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -45.144 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -44.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -557.733176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.733176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733176 (E_RNA) where: Base-Base interactions energy: -364.113 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.332 local terms energy: -193.287849 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -478.809372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.809372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.809372 (E_RNA) where: Base-Base interactions energy: -302.436 where: short stacking energy: -151.333 Base-Backbone interact. energy: -0.455 local terms energy: -175.918477 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -217.285143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.285143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.285143 (E_RNA) where: Base-Base interactions energy: -62.688 where: short stacking energy: -50.947 Base-Backbone interact. energy: -1.854 local terms energy: -152.742362 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -292.735795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.735795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.735795 (E_RNA) where: Base-Base interactions energy: -141.397 where: short stacking energy: -60.670 Base-Backbone interact. energy: 0.117 local terms energy: -151.455390 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -191.599623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.599623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.599623 (E_RNA) where: Base-Base interactions energy: -74.643 where: short stacking energy: -70.073 Base-Backbone interact. energy: 1.320 local terms energy: -118.276950 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -18.182 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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -812.386772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.386772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.386772 (E_RNA) where: Base-Base interactions energy: -554.428 where: short stacking energy: -257.786 Base-Backbone interact. energy: -0.961 local terms energy: -256.997906 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -80.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -739.033080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.033080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.033080 (E_RNA) where: Base-Base interactions energy: -505.132 where: short stacking energy: -239.672 Base-Backbone interact. energy: -0.303 local terms energy: -233.598023 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -70.650 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: 315 Temperature: 1.000000 Total energy: -736.727086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.727086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.727086 (E_RNA) where: Base-Base interactions energy: -498.354 where: short stacking energy: -209.685 Base-Backbone interact. energy: -0.482 local terms energy: -237.890628 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -53.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -649.790459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.790459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.790459 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -205.179 Base-Backbone interact. energy: -0.562 local terms energy: -211.470442 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -43.078 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -60.382 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: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -605.058822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.058822 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -178.342 Base-Backbone interact. energy: -1.017 local terms energy: -196.200561 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -581.004478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.004478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004478 (E_RNA) where: Base-Base interactions energy: -390.506 where: short stacking energy: -167.110 Base-Backbone interact. energy: 1.721 local terms energy: -192.219773 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -45.159 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -465.570096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.570096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.570096 (E_RNA) where: Base-Base interactions energy: -310.864 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.346 local terms energy: -154.359840 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -28.216 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -302.817870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.817870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.817870 (E_RNA) where: Base-Base interactions energy: -155.484 where: short stacking energy: -99.674 Base-Backbone interact. energy: -0.521 local terms energy: -146.812618 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -10.217 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: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -199.527303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.527303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.527303 (E_RNA) where: Base-Base interactions energy: -75.105 where: short stacking energy: -65.173 Base-Backbone interact. energy: 0.148 local terms energy: -124.570904 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -211.422923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.422923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.422923 (E_RNA) where: Base-Base interactions energy: -90.182 where: short stacking energy: -61.268 Base-Backbone interact. energy: -0.393 local terms energy: -120.847352 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -16.540 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: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -803.675947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.675947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.675947 (E_RNA) where: Base-Base interactions energy: -541.198 where: short stacking energy: -242.552 Base-Backbone interact. energy: -0.640 local terms energy: -261.838521 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -77.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -731.186863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.186863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.186863 (E_RNA) where: Base-Base interactions energy: -498.922 where: short stacking energy: -240.464 Base-Backbone interact. energy: -0.233 local terms energy: -232.031758 where: bonds (distance) C4'-P energy: -37.875 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -70.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -736.369069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.369069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.369069 (E_RNA) where: Base-Base interactions energy: -512.519 where: short stacking energy: -227.678 Base-Backbone interact. energy: -0.446 local terms energy: -223.404180 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -63.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -660.299710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.299710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.299710 (E_RNA) where: Base-Base interactions energy: -440.136 where: short stacking energy: -203.831 Base-Backbone interact. energy: -0.774 local terms energy: -219.389964 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -622.813500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.813500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.813500 (E_RNA) where: Base-Base interactions energy: -413.824 where: short stacking energy: -207.293 Base-Backbone interact. energy: 0.583 local terms energy: -209.571903 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -63.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -510.051044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.051044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.051044 (E_RNA) where: Base-Base interactions energy: -322.284 where: short stacking energy: -154.168 Base-Backbone interact. energy: 0.815 local terms energy: -188.581587 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -442.825515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.825515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.825515 (E_RNA) where: Base-Base interactions energy: -263.963 where: short stacking energy: -130.293 Base-Backbone interact. energy: 1.952 local terms energy: -180.814307 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -24.615 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -227.271704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.271704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.271704 (E_RNA) where: Base-Base interactions energy: -89.816 where: short stacking energy: -65.586 Base-Backbone interact. energy: -1.095 local terms energy: -136.360877 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -36.571 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: 1.498 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: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -225.948263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.948263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.948263 (E_RNA) where: Base-Base interactions energy: -89.606 where: short stacking energy: -80.231 Base-Backbone interact. energy: -0.018 local terms energy: -136.323840 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -27.806 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: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -198.904685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.904685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.904685 (E_RNA) where: Base-Base interactions energy: -77.779 where: short stacking energy: -67.202 Base-Backbone interact. energy: -1.532 local terms energy: -119.592807 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: 0.148 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: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -807.848959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.848959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.848959 (E_RNA) where: Base-Base interactions energy: -542.212 where: short stacking energy: -241.119 Base-Backbone interact. energy: -0.925 local terms energy: -264.712138 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -80.896 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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -751.754341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.754341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.754341 (E_RNA) where: Base-Base interactions energy: -509.040 where: short stacking energy: -201.940 Base-Backbone interact. energy: -1.373 local terms energy: -241.341042 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -58.220 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -717.703063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.703063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.703063 (E_RNA) where: Base-Base interactions energy: -479.275 where: short stacking energy: -222.883 Base-Backbone interact. energy: -0.312 local terms energy: -238.115948 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -49.407 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -65.836 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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -664.580073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.580073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.580073 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -216.324 Base-Backbone interact. energy: -1.658 local terms energy: -232.483477 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -61.227 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: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -600.757288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.757288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.757288 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -187.474 Base-Backbone interact. energy: -0.053 local terms energy: -208.945748 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -541.114254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.114254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.114254 (E_RNA) where: Base-Base interactions energy: -357.528 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.049 local terms energy: -183.537379 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -37.552 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: 317 Temperature: 1.200000 Total energy: -450.537469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.537469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.537469 (E_RNA) where: Base-Base interactions energy: -282.948 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.459 local terms energy: -167.130409 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -236.018387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.018387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.018387 (E_RNA) where: Base-Base interactions energy: -92.946 where: short stacking energy: -77.195 Base-Backbone interact. energy: 0.456 local terms energy: -143.527625 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -220.668700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.668700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.668700 (E_RNA) where: Base-Base interactions energy: -86.184 where: short stacking energy: -85.292 Base-Backbone interact. energy: 0.439 local terms energy: -134.923978 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -190.640125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.640125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.640125 (E_RNA) where: Base-Base interactions energy: -63.775 where: short stacking energy: -62.057 Base-Backbone interact. energy: -0.095 local terms energy: -126.770039 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: 1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -797.160531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.160531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.160531 (E_RNA) where: Base-Base interactions energy: -541.242 where: short stacking energy: -246.574 Base-Backbone interact. energy: -1.465 local terms energy: -254.453048 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -75.264 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -753.523776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.523776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.523776 (E_RNA) where: Base-Base interactions energy: -513.351 where: short stacking energy: -229.395 Base-Backbone interact. energy: -0.384 local terms energy: -239.788628 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -64.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -722.365130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.365130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.365130 (E_RNA) where: Base-Base interactions energy: -481.182 where: short stacking energy: -230.258 Base-Backbone interact. energy: 1.057 local terms energy: -242.239777 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -66.812 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: 318 Temperature: 1.050000 Total energy: -671.996675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.996675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.996675 (E_RNA) where: Base-Base interactions energy: -446.671 where: short stacking energy: -218.587 Base-Backbone interact. energy: -1.027 local terms energy: -224.298745 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -51.679 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -64.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -611.825072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.825072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.825072 (E_RNA) where: Base-Base interactions energy: -406.999 where: short stacking energy: -185.447 Base-Backbone interact. energy: 0.667 local terms energy: -205.493722 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -536.969323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.969323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.969323 (E_RNA) where: Base-Base interactions energy: -363.762 where: short stacking energy: -151.614 Base-Backbone interact. energy: -1.197 local terms energy: -172.010471 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -447.103148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.103148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.103148 (E_RNA) where: Base-Base interactions energy: -274.464 where: short stacking energy: -147.738 Base-Backbone interact. energy: -0.079 local terms energy: -172.559913 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -289.150119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.150119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.150119 (E_RNA) where: Base-Base interactions energy: -155.864 where: short stacking energy: -80.287 Base-Backbone interact. energy: 1.604 local terms energy: -134.890743 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -8.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -204.923946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.923946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.923946 (E_RNA) where: Base-Base interactions energy: -69.323 where: short stacking energy: -61.063 Base-Backbone interact. energy: 1.264 local terms energy: -136.865157 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -45.446 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -1.320 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -192.095396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.095396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.095396 (E_RNA) where: Base-Base interactions energy: -64.356 where: short stacking energy: -61.982 Base-Backbone interact. energy: 0.325 local terms energy: -128.064541 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: 2.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -797.733519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.733519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.733519 (E_RNA) where: Base-Base interactions energy: -544.361 where: short stacking energy: -250.446 Base-Backbone interact. energy: -0.536 local terms energy: -252.835846 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -81.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -762.405550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.405550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.405550 (E_RNA) where: Base-Base interactions energy: -529.232 where: short stacking energy: -211.529 Base-Backbone interact. energy: -2.024 local terms energy: -231.150005 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -59.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -724.803131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.803131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.803131 (E_RNA) where: Base-Base interactions energy: -489.655 where: short stacking energy: -223.805 Base-Backbone interact. energy: -0.778 local terms energy: -234.370106 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -67.648 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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -664.868076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.868076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.868076 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -204.171 Base-Backbone interact. energy: -1.348 local terms energy: -221.109032 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -60.886 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -616.767377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.767377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.767377 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.469 local terms energy: -202.624234 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -50.246 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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -530.401809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.401809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.401809 (E_RNA) where: Base-Base interactions energy: -356.042 where: short stacking energy: -155.942 Base-Backbone interact. energy: 0.341 local terms energy: -174.700770 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -427.793051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.793051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.793051 (E_RNA) where: Base-Base interactions energy: -260.351 where: short stacking energy: -129.502 Base-Backbone interact. energy: -0.632 local terms energy: -166.810536 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -29.619 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -244.056446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.056446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.056446 (E_RNA) where: Base-Base interactions energy: -102.196 where: short stacking energy: -67.150 Base-Backbone interact. energy: -0.761 local terms energy: -141.098981 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -223.333139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.333139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.333139 (E_RNA) where: Base-Base interactions energy: -77.675 where: short stacking energy: -66.400 Base-Backbone interact. energy: -1.380 local terms energy: -144.278195 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -7.955 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -211.627373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.627373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.627373 (E_RNA) where: Base-Base interactions energy: -75.279 where: short stacking energy: -70.448 Base-Backbone interact. energy: -1.072 local terms energy: -135.276189 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -47.226 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -797.615612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.615612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.615612 (E_RNA) where: Base-Base interactions energy: -550.703 where: short stacking energy: -247.149 Base-Backbone interact. energy: -0.941 local terms energy: -245.971140 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -75.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -761.293611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.293611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.293611 (E_RNA) where: Base-Base interactions energy: -521.378 where: short stacking energy: -214.828 Base-Backbone interact. energy: -0.682 local terms energy: -239.233761 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -67.322 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: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -736.777727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.777727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.777727 (E_RNA) where: Base-Base interactions energy: -486.664 where: short stacking energy: -227.607 Base-Backbone interact. energy: -1.841 local terms energy: -248.273435 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -67.682 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: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -674.172039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.172039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.172039 (E_RNA) where: Base-Base interactions energy: -440.722 where: short stacking energy: -211.268 Base-Backbone interact. energy: 0.643 local terms energy: -234.093767 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -68.416 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: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -644.200544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.200544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.200544 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -189.868 Base-Backbone interact. energy: -0.529 local terms energy: -213.306942 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -547.324823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.324823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.324823 (E_RNA) where: Base-Base interactions energy: -344.767 where: short stacking energy: -148.467 Base-Backbone interact. energy: -0.464 local terms energy: -202.093648 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -458.238306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.238306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.238306 (E_RNA) where: Base-Base interactions energy: -281.199 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.467 local terms energy: -176.572307 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -27.212 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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -231.795173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.795173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.795173 (E_RNA) where: Base-Base interactions energy: -94.635 where: short stacking energy: -85.067 Base-Backbone interact. energy: 1.354 local terms energy: -138.514805 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -219.897178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.897178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.897178 (E_RNA) where: Base-Base interactions energy: -91.331 where: short stacking energy: -68.396 Base-Backbone interact. energy: -1.500 local terms energy: -127.066204 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: 5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -186.189408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.189408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.189408 (E_RNA) where: Base-Base interactions energy: -48.008 where: short stacking energy: -40.107 Base-Backbone interact. energy: -1.757 local terms energy: -136.424493 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: 0.472 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: 321 Temperature: 0.900000 Total energy: -796.224043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.224043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.224043 (E_RNA) where: Base-Base interactions energy: -544.931 where: short stacking energy: -241.116 Base-Backbone interact. energy: -0.038 local terms energy: -251.255217 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -75.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -753.287963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.287963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.287963 (E_RNA) where: Base-Base interactions energy: -521.179 where: short stacking energy: -196.285 Base-Backbone interact. energy: -1.428 local terms energy: -230.680437 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -724.404356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.404356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.404356 (E_RNA) where: Base-Base interactions energy: -479.233 where: short stacking energy: -228.675 Base-Backbone interact. energy: -1.362 local terms energy: -243.809761 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -651.213160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.213160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.213160 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -201.830 Base-Backbone interact. energy: -0.159 local terms energy: -203.732625 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -61.336 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -637.673439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.673439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.673439 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -195.059 Base-Backbone interact. energy: -0.223 local terms energy: -204.538693 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -59.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -551.833971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.833971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.833971 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -165.338 Base-Backbone interact. energy: 1.765 local terms energy: -190.093175 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -44.799 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: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -446.656931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.656931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.656931 (E_RNA) where: Base-Base interactions energy: -257.894 where: short stacking energy: -129.732 Base-Backbone interact. energy: -0.273 local terms energy: -188.489617 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -234.037154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.037154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.037154 (E_RNA) where: Base-Base interactions energy: -95.396 where: short stacking energy: -71.736 Base-Backbone interact. energy: -0.556 local terms energy: -138.084929 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -7.213 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: 321 Temperature: 1.300000 Total energy: -243.016353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.016353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.016353 (E_RNA) where: Base-Base interactions energy: -110.181 where: short stacking energy: -70.341 Base-Backbone interact. energy: -0.430 local terms energy: -132.406243 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -21.338 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: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -197.693426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.693426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.693426 (E_RNA) where: Base-Base interactions energy: -67.102 where: short stacking energy: -53.783 Base-Backbone interact. energy: -0.964 local terms energy: -129.627247 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: 1.063 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: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -791.191720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.191720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.191720 (E_RNA) where: Base-Base interactions energy: -538.088 where: short stacking energy: -236.501 Base-Backbone interact. energy: -0.623 local terms energy: -252.481023 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -78.936 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: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -750.180527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.180527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.180527 (E_RNA) where: Base-Base interactions energy: -512.145 where: short stacking energy: -209.079 Base-Backbone interact. energy: 0.883 local terms energy: -238.918787 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -63.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -698.408103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.408103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.408103 (E_RNA) where: Base-Base interactions energy: -474.294 where: short stacking energy: -221.647 Base-Backbone interact. energy: -0.843 local terms energy: -223.271215 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -66.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -638.532078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.532078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.532078 (E_RNA) where: Base-Base interactions energy: -412.765 where: short stacking energy: -188.196 Base-Backbone interact. energy: -0.663 local terms energy: -225.104678 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -56.813 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -646.564807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.564807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.564807 (E_RNA) where: Base-Base interactions energy: -423.634 where: short stacking energy: -204.613 Base-Backbone interact. energy: -0.245 local terms energy: -222.686168 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -65.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -558.216726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.216726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216726 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -156.669 Base-Backbone interact. energy: 0.925 local terms energy: -170.382890 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -464.119143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.119143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.119143 (E_RNA) where: Base-Base interactions energy: -286.172 where: short stacking energy: -138.172 Base-Backbone interact. energy: 0.046 local terms energy: -177.993244 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -232.891062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.891062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.891062 (E_RNA) where: Base-Base interactions energy: -85.582 where: short stacking energy: -60.288 Base-Backbone interact. energy: -0.026 local terms energy: -147.282976 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -285.648523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.648523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.648523 (E_RNA) where: Base-Base interactions energy: -135.026 where: short stacking energy: -81.940 Base-Backbone interact. energy: -0.706 local terms energy: -149.917096 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -232.893143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.893143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.893143 (E_RNA) where: Base-Base interactions energy: -88.322 where: short stacking energy: -82.598 Base-Backbone interact. energy: 0.747 local terms energy: -145.318510 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -795.751194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.751194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.751194 (E_RNA) where: Base-Base interactions energy: -551.429 where: short stacking energy: -247.497 Base-Backbone interact. energy: -0.059 local terms energy: -244.263061 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -76.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -747.976124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.976124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.976124 (E_RNA) where: Base-Base interactions energy: -513.062 where: short stacking energy: -206.337 Base-Backbone interact. energy: -1.199 local terms energy: -233.715314 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -712.451367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.451367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.451367 (E_RNA) where: Base-Base interactions energy: -488.717 where: short stacking energy: -217.315 Base-Backbone interact. energy: -1.302 local terms energy: -222.432084 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -64.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -670.804173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.804173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.804173 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -198.272 Base-Backbone interact. energy: -0.558 local terms energy: -237.278844 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -58.659 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: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -632.373806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.373806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.373806 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -187.607 Base-Backbone interact. energy: -0.727 local terms energy: -207.705707 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -49.374 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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -543.673472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.673472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.673472 (E_RNA) where: Base-Base interactions energy: -340.524 where: short stacking energy: -148.784 Base-Backbone interact. energy: -0.951 local terms energy: -202.198907 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -430.740100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.740100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.740100 (E_RNA) where: Base-Base interactions energy: -254.256 where: short stacking energy: -124.026 Base-Backbone interact. energy: -0.813 local terms energy: -175.670907 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -329.576072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.576072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.576072 (E_RNA) where: Base-Base interactions energy: -168.370 where: short stacking energy: -96.778 Base-Backbone interact. energy: -0.714 local terms energy: -160.491854 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -222.876982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.876982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.876982 (E_RNA) where: Base-Base interactions energy: -74.684 where: short stacking energy: -63.418 Base-Backbone interact. energy: -0.690 local terms energy: -147.502832 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: 1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -185.800463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.800463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.800463 (E_RNA) where: Base-Base interactions energy: -68.378 where: short stacking energy: -53.604 Base-Backbone interact. energy: 0.480 local terms energy: -117.902690 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: 5.803 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: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -800.389858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.389858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.389858 (E_RNA) where: Base-Base interactions energy: -544.676 where: short stacking energy: -249.766 Base-Backbone interact. energy: -0.687 local terms energy: -255.026772 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -80.192 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: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -753.113201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.113201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.113201 (E_RNA) where: Base-Base interactions energy: -511.919 where: short stacking energy: -222.233 Base-Backbone interact. energy: -0.055 local terms energy: -241.139681 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -65.980 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -723.085470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.085470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.085470 (E_RNA) where: Base-Base interactions energy: -478.084 where: short stacking energy: -217.181 Base-Backbone interact. energy: 0.358 local terms energy: -245.358882 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -70.517 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: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -652.300182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.300182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.300182 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -197.558 Base-Backbone interact. energy: -1.052 local terms energy: -222.885852 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -31.713 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: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -623.241485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.241485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.241485 (E_RNA) where: Base-Base interactions energy: -402.543 where: short stacking energy: -182.098 Base-Backbone interact. energy: -0.514 local terms energy: -220.184721 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -53.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -562.868091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.868091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868091 (E_RNA) where: Base-Base interactions energy: -360.962 where: short stacking energy: -165.639 Base-Backbone interact. energy: 2.668 local terms energy: -204.573920 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -431.534483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.534483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.534483 (E_RNA) where: Base-Base interactions energy: -260.818 where: short stacking energy: -135.403 Base-Backbone interact. energy: -1.327 local terms energy: -169.389469 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -49.349 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -310.725466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.725466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.725466 (E_RNA) where: Base-Base interactions energy: -159.587 where: short stacking energy: -85.808 Base-Backbone interact. energy: -0.745 local terms energy: -150.394055 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -220.448268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.448268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.448268 (E_RNA) where: Base-Base interactions energy: -85.388 where: short stacking energy: -81.565 Base-Backbone interact. energy: -1.540 local terms energy: -133.520344 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -183.322827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.322827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.322827 (E_RNA) where: Base-Base interactions energy: -64.844 where: short stacking energy: -52.986 Base-Backbone interact. energy: 2.140 local terms energy: -120.618926 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: 12.594 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: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -818.813691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.813691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.813691 (E_RNA) where: Base-Base interactions energy: -562.699 where: short stacking energy: -259.101 Base-Backbone interact. energy: 0.164 local terms energy: -256.278225 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -79.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -760.125151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.125151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.125151 (E_RNA) where: Base-Base interactions energy: -515.694 where: short stacking energy: -222.783 Base-Backbone interact. energy: -0.695 local terms energy: -243.736260 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -726.129389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.129389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.129389 (E_RNA) where: Base-Base interactions energy: -485.121 where: short stacking energy: -227.035 Base-Backbone interact. energy: -0.291 local terms energy: -240.717607 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -70.786 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: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -620.534714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.534714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.534714 (E_RNA) where: Base-Base interactions energy: -430.500 where: short stacking energy: -198.866 Base-Backbone interact. energy: -0.202 local terms energy: -189.833490 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -56.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -647.622358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.622358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.622358 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -188.026 Base-Backbone interact. energy: -2.489 local terms energy: -219.923617 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -40.613 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -59.917 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -581.059123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.059123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.059123 (E_RNA) where: Base-Base interactions energy: -373.746 where: short stacking energy: -165.338 Base-Backbone interact. energy: 0.259 local terms energy: -207.572107 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -29.679 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -424.152992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.152992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.152992 (E_RNA) where: Base-Base interactions energy: -252.067 where: short stacking energy: -123.231 Base-Backbone interact. energy: -0.326 local terms energy: -171.760416 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -294.064988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.064988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.064988 (E_RNA) where: Base-Base interactions energy: -134.103 where: short stacking energy: -87.954 Base-Backbone interact. energy: -0.361 local terms energy: -159.600891 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -210.193383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.193383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.193383 (E_RNA) where: Base-Base interactions energy: -83.268 where: short stacking energy: -72.286 Base-Backbone interact. energy: 0.717 local terms energy: -127.642511 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: 4.562 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: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -201.550251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.550251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.550251 (E_RNA) where: Base-Base interactions energy: -67.880 where: short stacking energy: -58.981 Base-Backbone interact. energy: -0.656 local terms energy: -133.013818 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -22.803 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: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -771.872978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.872978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.872978 (E_RNA) where: Base-Base interactions energy: -538.539 where: short stacking energy: -222.787 Base-Backbone interact. energy: -2.230 local terms energy: -231.104031 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -52.016 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -65.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -799.233758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.233758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.233758 (E_RNA) where: Base-Base interactions energy: -547.855 where: short stacking energy: -250.215 Base-Backbone interact. energy: -0.363 local terms energy: -251.016646 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -77.998 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: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -744.963705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.963705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.963705 (E_RNA) where: Base-Base interactions energy: -494.429 where: short stacking energy: -223.758 Base-Backbone interact. energy: -0.483 local terms energy: -250.051634 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -71.419 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: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -628.652706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.652706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.652706 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -196.108 Base-Backbone interact. energy: 0.392 local terms energy: -202.074290 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -650.884653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.884653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.884653 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -195.055 Base-Backbone interact. energy: -0.877 local terms energy: -220.573233 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -544.673269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.673269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.673269 (E_RNA) where: Base-Base interactions energy: -355.623 where: short stacking energy: -152.351 Base-Backbone interact. energy: -0.533 local terms energy: -188.517727 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -38.631 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -39.199 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -478.142331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.142331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.142331 (E_RNA) where: Base-Base interactions energy: -281.104 where: short stacking energy: -155.946 Base-Backbone interact. energy: -1.613 local terms energy: -195.425513 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -43.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -283.136814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.136814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.136814 (E_RNA) where: Base-Base interactions energy: -135.038 where: short stacking energy: -67.057 Base-Backbone interact. energy: 1.469 local terms energy: -149.567419 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -213.292410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.292410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.292410 (E_RNA) where: Base-Base interactions energy: -80.267 where: short stacking energy: -68.044 Base-Backbone interact. energy: 0.368 local terms energy: -133.393603 where: bonds (distance) C4'-P energy: -39.051 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: 2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -199.926075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.926075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.926075 (E_RNA) where: Base-Base interactions energy: -78.805 where: short stacking energy: -69.743 Base-Backbone interact. energy: -1.272 local terms energy: -119.848991 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -0.373 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: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -766.079551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.079551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.079551 (E_RNA) where: Base-Base interactions energy: -531.704 where: short stacking energy: -210.495 Base-Backbone interact. energy: -0.666 local terms energy: -233.709005 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -60.262 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: 327 Temperature: 0.950000 Total energy: -780.516749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.516749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.516749 (E_RNA) where: Base-Base interactions energy: -535.452 where: short stacking energy: -247.642 Base-Backbone interact. energy: -0.163 local terms energy: -244.901456 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -79.072 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: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -700.841649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.841649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.841649 (E_RNA) where: Base-Base interactions energy: -469.237 where: short stacking energy: -213.752 Base-Backbone interact. energy: -0.091 local terms energy: -231.513816 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -61.539 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -656.929151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.929151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.929151 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -203.055 Base-Backbone interact. energy: -0.505 local terms energy: -221.240393 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -61.623 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: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -608.544268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.544268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.544268 (E_RNA) where: Base-Base interactions energy: -404.503 where: short stacking energy: -184.104 Base-Backbone interact. energy: -0.718 local terms energy: -203.322971 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -578.473620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.473620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473620 (E_RNA) where: Base-Base interactions energy: -385.936 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.371 local terms energy: -192.166608 where: bonds (distance) C4'-P energy: -48.252 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -42.389 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -430.017578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.017578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.017578 (E_RNA) where: Base-Base interactions energy: -253.146 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.819 local terms energy: -176.051703 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -222.626353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.626353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.626353 (E_RNA) where: Base-Base interactions energy: -72.832 where: short stacking energy: -61.377 Base-Backbone interact. energy: -0.943 local terms energy: -148.851579 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: 4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -240.201167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.201167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.201167 (E_RNA) where: Base-Base interactions energy: -117.160 where: short stacking energy: -66.617 Base-Backbone interact. energy: 2.551 local terms energy: -125.592052 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: 3.256 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: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -194.144584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.144584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.144584 (E_RNA) where: Base-Base interactions energy: -77.049 where: short stacking energy: -64.543 Base-Backbone interact. energy: 1.226 local terms energy: -118.321642 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: 6.112 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: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -792.147407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.147407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.147407 (E_RNA) where: Base-Base interactions energy: -544.970 where: short stacking energy: -248.414 Base-Backbone interact. energy: -0.456 local terms energy: -246.721988 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -77.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -764.478147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.478147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.478147 (E_RNA) where: Base-Base interactions energy: -527.762 where: short stacking energy: -214.972 Base-Backbone interact. energy: 1.996 local terms energy: -238.711732 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -730.538670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.538670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.538670 (E_RNA) where: Base-Base interactions energy: -490.753 where: short stacking energy: -240.507 Base-Backbone interact. energy: -0.477 local terms energy: -239.308841 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -78.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -641.241817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.241817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.241817 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -194.094 Base-Backbone interact. energy: -0.360 local terms energy: -216.823661 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -598.227580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.227580 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.608 local terms energy: -201.786489 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -41.113 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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -548.764906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.764906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.764906 (E_RNA) where: Base-Base interactions energy: -353.837 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.219 local terms energy: -194.709073 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -45.795 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: 328 Temperature: 1.200000 Total energy: -435.041183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.041183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.041183 (E_RNA) where: Base-Base interactions energy: -260.025 where: short stacking energy: -115.465 Base-Backbone interact. energy: -0.620 local terms energy: -174.396901 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -229.135686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.135686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.135686 (E_RNA) where: Base-Base interactions energy: -76.322 where: short stacking energy: -71.370 Base-Backbone interact. energy: -1.132 local terms energy: -151.681705 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -11.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -201.658370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.658370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.658370 (E_RNA) where: Base-Base interactions energy: -79.361 where: short stacking energy: -79.189 Base-Backbone interact. energy: -0.789 local terms energy: -121.508415 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: 0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -208.705885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.705885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.705885 (E_RNA) where: Base-Base interactions energy: -96.588 where: short stacking energy: -60.190 Base-Backbone interact. energy: 3.160 local terms energy: -115.277748 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: 3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -802.132416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.132416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.132416 (E_RNA) where: Base-Base interactions energy: -547.915 where: short stacking energy: -254.707 Base-Backbone interact. energy: -0.397 local terms energy: -253.820915 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -78.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -750.107454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.107454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.107454 (E_RNA) where: Base-Base interactions energy: -504.366 where: short stacking energy: -242.457 Base-Backbone interact. energy: -0.425 local terms energy: -245.316087 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -72.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -744.675544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.675544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.675544 (E_RNA) where: Base-Base interactions energy: -520.452 where: short stacking energy: -206.140 Base-Backbone interact. energy: -1.005 local terms energy: -223.219007 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -58.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -643.841117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.841117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.841117 (E_RNA) where: Base-Base interactions energy: -410.992 where: short stacking energy: -192.657 Base-Backbone interact. energy: -0.318 local terms energy: -232.531193 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -51.028 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -636.546599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.546599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.546599 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -196.925 Base-Backbone interact. energy: 0.087 local terms energy: -211.420235 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -469.906166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.906166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.906166 (E_RNA) where: Base-Base interactions energy: -288.226 where: short stacking energy: -144.306 Base-Backbone interact. energy: 0.910 local terms energy: -182.590802 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -36.738 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: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -527.793648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.793648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.793648 (E_RNA) where: Base-Base interactions energy: -336.267 where: short stacking energy: -139.589 Base-Backbone interact. energy: -1.313 local terms energy: -190.214397 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -32.139 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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -215.395850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.395850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.395850 (E_RNA) where: Base-Base interactions energy: -64.935 where: short stacking energy: -57.673 Base-Backbone interact. energy: -0.742 local terms energy: -149.718450 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: 5.285 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: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -214.273369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.273369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.273369 (E_RNA) where: Base-Base interactions energy: -81.075 where: short stacking energy: -71.719 Base-Backbone interact. energy: 5.153 local terms energy: -138.351050 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -8.370 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: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -213.897819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.897819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.897819 (E_RNA) where: Base-Base interactions energy: -77.384 where: short stacking energy: -67.906 Base-Backbone interact. energy: 0.256 local terms energy: -136.769869 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -25.935 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -806.973156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.973156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.973156 (E_RNA) where: Base-Base interactions energy: -555.338 where: short stacking energy: -251.345 Base-Backbone interact. energy: 0.930 local terms energy: -252.565499 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -80.209 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -750.233943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.233943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.233943 (E_RNA) where: Base-Base interactions energy: -503.346 where: short stacking energy: -239.134 Base-Backbone interact. energy: -0.522 local terms energy: -246.366635 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -48.979 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -73.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -748.787249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.787249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.787249 (E_RNA) where: Base-Base interactions energy: -513.928 where: short stacking energy: -216.046 Base-Backbone interact. energy: -0.121 local terms energy: -234.737615 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -63.185 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -642.331192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.331192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.331192 (E_RNA) where: Base-Base interactions energy: -428.134 where: short stacking energy: -193.055 Base-Backbone interact. energy: -0.251 local terms energy: -213.946126 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -63.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -665.909591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.909591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.909591 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -188.784 Base-Backbone interact. energy: -1.039 local terms energy: -229.065262 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -466.386085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.386085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.386085 (E_RNA) where: Base-Base interactions energy: -281.261 where: short stacking energy: -142.074 Base-Backbone interact. energy: -1.353 local terms energy: -183.771534 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -36.966 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -494.753309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.753309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.753309 (E_RNA) where: Base-Base interactions energy: -322.408 where: short stacking energy: -136.783 Base-Backbone interact. energy: -2.371 local terms energy: -169.974295 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -211.962717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.962717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.962717 (E_RNA) where: Base-Base interactions energy: -78.493 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.375 local terms energy: -133.094092 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: 7.977 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: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -232.150763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.150763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.150763 (E_RNA) where: Base-Base interactions energy: -89.872 where: short stacking energy: -71.098 Base-Backbone interact. energy: -0.993 local terms energy: -141.285499 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -14.895 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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -186.688335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.688335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.688335 (E_RNA) where: Base-Base interactions energy: -71.392 where: short stacking energy: -48.644 Base-Backbone interact. energy: -0.698 local terms energy: -114.598041 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: 4.172 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: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -799.812323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.812323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.812323 (E_RNA) where: Base-Base interactions energy: -547.105 where: short stacking energy: -256.636 Base-Backbone interact. energy: -0.717 local terms energy: -251.990792 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -80.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -755.449313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.449313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.449313 (E_RNA) where: Base-Base interactions energy: -509.884 where: short stacking energy: -208.411 Base-Backbone interact. energy: 0.428 local terms energy: -245.993607 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -64.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -728.582184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.582184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.582184 (E_RNA) where: Base-Base interactions energy: -478.835 where: short stacking energy: -227.058 Base-Backbone interact. energy: -1.989 local terms energy: -247.757910 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -74.151 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: 331 Temperature: 1.050000 Total energy: -655.927265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.927265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.927265 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -208.513 Base-Backbone interact. energy: -0.446 local terms energy: -222.119942 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -60.692 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: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -644.787346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.787346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.787346 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -198.610 Base-Backbone interact. energy: -0.084 local terms energy: -214.697490 where: bonds (distance) C4'-P energy: -40.475 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -491.246516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.246516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.246516 (E_RNA) where: Base-Base interactions energy: -294.585 where: short stacking energy: -123.462 Base-Backbone interact. energy: -0.433 local terms energy: -196.228266 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -37.115 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: 331 Temperature: 1.200000 Total energy: -455.576367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.576367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.576367 (E_RNA) where: Base-Base interactions energy: -290.820 where: short stacking energy: -135.295 Base-Backbone interact. energy: -0.283 local terms energy: -164.472856 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -228.817034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.817034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.817034 (E_RNA) where: Base-Base interactions energy: -75.149 where: short stacking energy: -58.821 Base-Backbone interact. energy: 0.368 local terms energy: -154.036451 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -3.624 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: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -211.854989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.854989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.854989 (E_RNA) where: Base-Base interactions energy: -77.752 where: short stacking energy: -70.346 Base-Backbone interact. energy: -0.530 local terms energy: -133.572749 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -3.836 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: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -208.037473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.037473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.037473 (E_RNA) where: Base-Base interactions energy: -80.601 where: short stacking energy: -77.896 Base-Backbone interact. energy: -2.542 local terms energy: -124.893786 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -2.838 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: 332 Temperature: 0.900000 Total energy: -802.144088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.144088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.144088 (E_RNA) where: Base-Base interactions energy: -543.382 where: short stacking energy: -246.540 Base-Backbone interact. energy: -1.427 local terms energy: -257.334872 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -55.146 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -70.393 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: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -760.435712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.435712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.435712 (E_RNA) where: Base-Base interactions energy: -524.894 where: short stacking energy: -215.639 Base-Backbone interact. energy: -0.362 local terms energy: -235.178927 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -57.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -712.656541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.656541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.656541 (E_RNA) where: Base-Base interactions energy: -470.870 where: short stacking energy: -210.607 Base-Backbone interact. energy: -1.030 local terms energy: -240.757187 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -68.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -658.478401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.478401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.478401 (E_RNA) where: Base-Base interactions energy: -444.060 where: short stacking energy: -213.018 Base-Backbone interact. energy: -0.100 local terms energy: -214.318790 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -64.092 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -617.183536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.183536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.183536 (E_RNA) where: Base-Base interactions energy: -391.877 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.471 local terms energy: -224.835487 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -520.774804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.774804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.774804 (E_RNA) where: Base-Base interactions energy: -323.237 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.102 local terms energy: -197.435567 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -29.406 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: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -451.513909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.513909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.513909 (E_RNA) where: Base-Base interactions energy: -271.682 where: short stacking energy: -130.076 Base-Backbone interact. energy: -0.742 local terms energy: -179.089733 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -230.607647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.607647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.607647 (E_RNA) where: Base-Base interactions energy: -110.055 where: short stacking energy: -76.944 Base-Backbone interact. energy: 2.739 local terms energy: -123.291986 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: 0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -218.823732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.823732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.823732 (E_RNA) where: Base-Base interactions energy: -89.198 where: short stacking energy: -61.377 Base-Backbone interact. energy: -0.466 local terms energy: -129.159790 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -2.115 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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -196.280283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.280283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.280283 (E_RNA) where: Base-Base interactions energy: -71.092 where: short stacking energy: -63.466 Base-Backbone interact. energy: -0.620 local terms energy: -124.568703 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -822.510926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.510926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.510926 (E_RNA) where: Base-Base interactions energy: -561.127 where: short stacking energy: -262.372 Base-Backbone interact. energy: 0.343 local terms energy: -261.726947 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -57.727 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -80.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -754.816914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.816914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.816914 (E_RNA) where: Base-Base interactions energy: -523.821 where: short stacking energy: -219.660 Base-Backbone interact. energy: -0.801 local terms energy: -230.195523 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -63.561 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -721.996841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.996841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.996841 (E_RNA) where: Base-Base interactions energy: -485.617 where: short stacking energy: -219.192 Base-Backbone interact. energy: -0.790 local terms energy: -235.589655 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -67.803 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: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -629.644805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.644805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.644805 (E_RNA) where: Base-Base interactions energy: -412.317 where: short stacking energy: -185.201 Base-Backbone interact. energy: -0.742 local terms energy: -216.586325 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -615.687357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.687357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.687357 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -175.504 Base-Backbone interact. energy: -0.622 local terms energy: -216.075413 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -57.834 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -542.817715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.817715 (E_RNA) where: Base-Base interactions energy: -336.917 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.057 local terms energy: -205.842843 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -446.043347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.043347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.043347 (E_RNA) where: Base-Base interactions energy: -276.869 where: short stacking energy: -138.660 Base-Backbone interact. energy: -0.288 local terms energy: -168.886406 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -234.518456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.518456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.518456 (E_RNA) where: Base-Base interactions energy: -85.746 where: short stacking energy: -68.428 Base-Backbone interact. energy: 0.528 local terms energy: -149.300724 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -213.487308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.487308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.487308 (E_RNA) where: Base-Base interactions energy: -93.423 where: short stacking energy: -73.816 Base-Backbone interact. energy: -0.781 local terms energy: -119.283813 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: 1.269 tors. eta vs tors. theta energy: -2.711 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: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -192.832188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.832188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.832188 (E_RNA) where: Base-Base interactions energy: -77.158 where: short stacking energy: -55.888 Base-Backbone interact. energy: -0.469 local terms energy: -115.204611 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: 11.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -799.665544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.665544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.665544 (E_RNA) where: Base-Base interactions energy: -539.658 where: short stacking energy: -236.035 Base-Backbone interact. energy: -0.363 local terms energy: -259.644891 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -50.401 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -77.459 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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -747.532831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.532831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.532831 (E_RNA) where: Base-Base interactions energy: -528.807 where: short stacking energy: -209.207 Base-Backbone interact. energy: 0.265 local terms energy: -218.991209 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -717.933125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.933125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.933125 (E_RNA) where: Base-Base interactions energy: -479.484 where: short stacking energy: -212.559 Base-Backbone interact. energy: -0.386 local terms energy: -238.062665 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -64.952 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: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -618.567127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.567127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.567127 (E_RNA) where: Base-Base interactions energy: -404.074 where: short stacking energy: -183.842 Base-Backbone interact. energy: -0.853 local terms energy: -213.639641 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -607.666506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.666506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.666506 (E_RNA) where: Base-Base interactions energy: -405.900 where: short stacking energy: -188.619 Base-Backbone interact. energy: -0.129 local terms energy: -201.637384 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -540.673140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.673140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.673140 (E_RNA) where: Base-Base interactions energy: -339.805 where: short stacking energy: -144.879 Base-Backbone interact. energy: -0.443 local terms energy: -200.424632 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -41.983 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: 334 Temperature: 1.200000 Total energy: -445.118494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.118494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.118494 (E_RNA) where: Base-Base interactions energy: -273.961 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.368 local terms energy: -170.790151 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -255.753489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.753489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.753489 (E_RNA) where: Base-Base interactions energy: -120.879 where: short stacking energy: -72.557 Base-Backbone interact. energy: -0.840 local terms energy: -134.034319 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -257.034605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.034605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.034605 (E_RNA) where: Base-Base interactions energy: -125.789 where: short stacking energy: -81.528 Base-Backbone interact. energy: -0.525 local terms energy: -130.720692 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -225.816488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.816488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.816488 (E_RNA) where: Base-Base interactions energy: -88.286 where: short stacking energy: -56.797 Base-Backbone interact. energy: -1.535 local terms energy: -135.995629 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -817.571733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.571733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.571733 (E_RNA) where: Base-Base interactions energy: -551.101 where: short stacking energy: -252.076 Base-Backbone interact. energy: -0.507 local terms energy: -265.963310 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -757.612957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.612957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.612957 (E_RNA) where: Base-Base interactions energy: -530.655 where: short stacking energy: -218.792 Base-Backbone interact. energy: -0.158 local terms energy: -226.799619 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -60.232 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: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -738.063121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.063121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.063121 (E_RNA) where: Base-Base interactions energy: -495.494 where: short stacking energy: -232.100 Base-Backbone interact. energy: -1.864 local terms energy: -240.705084 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -65.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -642.403405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.403405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.403405 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -211.150 Base-Backbone interact. energy: 2.541 local terms energy: -221.491475 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -614.901028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.901028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901028 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -180.665 Base-Backbone interact. energy: -1.087 local terms energy: -195.897361 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -518.669562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.669562 (E_RNA) where: Base-Base interactions energy: -332.969 where: short stacking energy: -157.504 Base-Backbone interact. energy: -1.776 local terms energy: -183.924383 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -40.204 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: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -463.839430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.839430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.839430 (E_RNA) where: Base-Base interactions energy: -296.426 where: short stacking energy: -138.024 Base-Backbone interact. energy: -0.949 local terms energy: -166.464532 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -297.033763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.033763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.033763 (E_RNA) where: Base-Base interactions energy: -158.768 where: short stacking energy: -85.498 Base-Backbone interact. energy: -0.310 local terms energy: -137.955336 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -229.210440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.210440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.210440 (E_RNA) where: Base-Base interactions energy: -85.710 where: short stacking energy: -49.180 Base-Backbone interact. energy: -0.890 local terms energy: -142.610774 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: 1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -240.142530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.142530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.142530 (E_RNA) where: Base-Base interactions energy: -118.740 where: short stacking energy: -70.180 Base-Backbone interact. energy: -0.708 local terms energy: -120.695140 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -4.269 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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -807.750087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.750087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.750087 (E_RNA) where: Base-Base interactions energy: -553.751 where: short stacking energy: -247.701 Base-Backbone interact. energy: -0.275 local terms energy: -253.724193 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -38.702 tors. eta vs tors. theta energy: -76.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -754.887231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.887231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.887231 (E_RNA) where: Base-Base interactions energy: -530.662 where: short stacking energy: -221.997 Base-Backbone interact. energy: 4.530 local terms energy: -228.754934 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -44.249 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -63.620 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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -720.515028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.515028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.515028 (E_RNA) where: Base-Base interactions energy: -483.282 where: short stacking energy: -230.237 Base-Backbone interact. energy: 0.794 local terms energy: -238.027736 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -72.237 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: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -662.158671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.158671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.158671 (E_RNA) where: Base-Base interactions energy: -438.973 where: short stacking energy: -196.722 Base-Backbone interact. energy: -0.905 local terms energy: -222.280222 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -60.256 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -612.803697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.803697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.803697 (E_RNA) where: Base-Base interactions energy: -410.862 where: short stacking energy: -185.722 Base-Backbone interact. energy: -0.461 local terms energy: -201.480901 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -51.244 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: 336 Temperature: 1.150000 Total energy: -517.582951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.582951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.582951 (E_RNA) where: Base-Base interactions energy: -340.073 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.123 local terms energy: -177.386905 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -443.930221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.930221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.930221 (E_RNA) where: Base-Base interactions energy: -266.663 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.298 local terms energy: -176.968655 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -35.808 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: 336 Temperature: 1.250000 Total energy: -320.860250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.860250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.860250 (E_RNA) where: Base-Base interactions energy: -174.305 where: short stacking energy: -91.999 Base-Backbone interact. energy: -0.716 local terms energy: -145.839060 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -13.725 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -206.934891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.934891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.934891 (E_RNA) where: Base-Base interactions energy: -68.554 where: short stacking energy: -57.701 Base-Backbone interact. energy: -0.433 local terms energy: -137.948192 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: 4.828 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: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -197.743939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.743939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.743939 (E_RNA) where: Base-Base interactions energy: -86.594 where: short stacking energy: -52.251 Base-Backbone interact. energy: -0.445 local terms energy: -110.704255 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: 17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -793.929268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.929268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.929268 (E_RNA) where: Base-Base interactions energy: -539.548 where: short stacking energy: -229.345 Base-Backbone interact. energy: 1.076 local terms energy: -255.457475 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -78.993 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: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -758.299814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.299814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.299814 (E_RNA) where: Base-Base interactions energy: -526.387 where: short stacking energy: -220.652 Base-Backbone interact. energy: -0.296 local terms energy: -231.616719 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -713.365843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.365843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.365843 (E_RNA) where: Base-Base interactions energy: -479.282 where: short stacking energy: -225.920 Base-Backbone interact. energy: -1.659 local terms energy: -232.425719 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -668.607155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.607155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.607155 (E_RNA) where: Base-Base interactions energy: -451.681 where: short stacking energy: -205.999 Base-Backbone interact. energy: -0.541 local terms energy: -216.385604 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -605.040050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.040050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.040050 (E_RNA) where: Base-Base interactions energy: -413.297 where: short stacking energy: -196.624 Base-Backbone interact. energy: -2.208 local terms energy: -189.535039 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -53.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -524.997060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.997060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.997060 (E_RNA) where: Base-Base interactions energy: -345.855 where: short stacking energy: -155.269 Base-Backbone interact. energy: 2.016 local terms energy: -181.158409 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -40.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -428.070228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.070228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.070228 (E_RNA) where: Base-Base interactions energy: -251.152 where: short stacking energy: -129.668 Base-Backbone interact. energy: -1.837 local terms energy: -175.081111 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -31.908 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: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -288.385543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.385543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.385543 (E_RNA) where: Base-Base interactions energy: -165.451 where: short stacking energy: -78.600 Base-Backbone interact. energy: -0.901 local terms energy: -122.033770 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -10.793 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: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -220.060575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.060575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.060575 (E_RNA) where: Base-Base interactions energy: -77.204 where: short stacking energy: -71.553 Base-Backbone interact. energy: 0.617 local terms energy: -143.473613 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: 5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -186.182103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.182103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.182103 (E_RNA) where: Base-Base interactions energy: -50.929 where: short stacking energy: -42.196 Base-Backbone interact. energy: -1.043 local terms energy: -134.209986 where: bonds (distance) C4'-P energy: -38.034 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: 5.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -804.335150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.335150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.335150 (E_RNA) where: Base-Base interactions energy: -541.687 where: short stacking energy: -242.364 Base-Backbone interact. energy: -1.199 local terms energy: -261.449233 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -77.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -761.924579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.924579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.924579 (E_RNA) where: Base-Base interactions energy: -522.790 where: short stacking energy: -217.820 Base-Backbone interact. energy: -1.799 local terms energy: -237.335194 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -703.436141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.436141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.436141 (E_RNA) where: Base-Base interactions energy: -473.588 where: short stacking energy: -220.506 Base-Backbone interact. energy: 0.072 local terms energy: -229.919836 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -60.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -660.769834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.769834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.769834 (E_RNA) where: Base-Base interactions energy: -453.663 where: short stacking energy: -193.558 Base-Backbone interact. energy: -0.823 local terms energy: -206.283952 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -547.964021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.964021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.964021 (E_RNA) where: Base-Base interactions energy: -349.361 where: short stacking energy: -160.155 Base-Backbone interact. energy: -1.265 local terms energy: -197.337883 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.496 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: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -579.304214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.304214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.304214 (E_RNA) where: Base-Base interactions energy: -384.473 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.889 local terms energy: -193.942581 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -360.663609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.663609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.663609 (E_RNA) where: Base-Base interactions energy: -198.149 where: short stacking energy: -127.265 Base-Backbone interact. energy: 0.848 local terms energy: -163.363179 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -26.885 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -415.025850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.025850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.025850 (E_RNA) where: Base-Base interactions energy: -259.316 where: short stacking energy: -129.033 Base-Backbone interact. energy: 2.454 local terms energy: -158.163711 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -38.866 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -19.683 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: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -226.522321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.522321 (E_RNA) where: Base-Base interactions energy: -87.687 where: short stacking energy: -72.392 Base-Backbone interact. energy: -1.910 local terms energy: -136.924867 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: 4.066 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: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -193.532915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.532915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.532915 (E_RNA) where: Base-Base interactions energy: -57.739 where: short stacking energy: -51.794 Base-Backbone interact. energy: -1.567 local terms energy: -134.226984 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: 9.793 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: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -800.356985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.356985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.356985 (E_RNA) where: Base-Base interactions energy: -544.901 where: short stacking energy: -244.690 Base-Backbone interact. energy: -1.860 local terms energy: -253.595857 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -77.515 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: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -756.715106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.715106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.715106 (E_RNA) where: Base-Base interactions energy: -529.209 where: short stacking energy: -212.918 Base-Backbone interact. energy: -2.096 local terms energy: -225.409843 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -64.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -706.302131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.302131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.302131 (E_RNA) where: Base-Base interactions energy: -478.718 where: short stacking energy: -220.337 Base-Backbone interact. energy: -0.293 local terms energy: -227.290934 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -651.200717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.200717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.200717 (E_RNA) where: Base-Base interactions energy: -447.535 where: short stacking energy: -204.713 Base-Backbone interact. energy: -0.706 local terms energy: -202.959791 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -56.717 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: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -568.162148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.162148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.162148 (E_RNA) where: Base-Base interactions energy: -358.873 where: short stacking energy: -178.886 Base-Backbone interact. energy: -1.099 local terms energy: -208.190692 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -55.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -571.434389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.434389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.434389 (E_RNA) where: Base-Base interactions energy: -385.714 where: short stacking energy: -166.707 Base-Backbone interact. energy: -1.062 local terms energy: -184.658426 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -351.079206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.079206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.079206 (E_RNA) where: Base-Base interactions energy: -191.538 where: short stacking energy: -119.256 Base-Backbone interact. energy: -1.034 local terms energy: -158.507081 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -22.705 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: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -424.224002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.224002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.224002 (E_RNA) where: Base-Base interactions energy: -267.485 where: short stacking energy: -129.393 Base-Backbone interact. energy: -0.201 local terms energy: -156.538165 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -27.081 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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -209.374576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.374576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.374576 (E_RNA) where: Base-Base interactions energy: -82.993 where: short stacking energy: -70.520 Base-Backbone interact. energy: -0.736 local terms energy: -125.645565 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: 5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -192.646803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.646803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.646803 (E_RNA) where: Base-Base interactions energy: -69.449 where: short stacking energy: -64.722 Base-Backbone interact. energy: 0.534 local terms energy: -123.732281 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -26.254 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: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -796.421725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.421725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.421725 (E_RNA) where: Base-Base interactions energy: -559.176 where: short stacking energy: -246.564 Base-Backbone interact. energy: 0.117 local terms energy: -237.362491 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -75.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -755.194706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.194706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.194706 (E_RNA) where: Base-Base interactions energy: -527.356 where: short stacking energy: -215.249 Base-Backbone interact. energy: -2.342 local terms energy: -225.496632 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -66.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -715.093239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.093239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.093239 (E_RNA) where: Base-Base interactions energy: -482.847 where: short stacking energy: -228.476 Base-Backbone interact. energy: -0.349 local terms energy: -231.897164 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -68.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -644.586314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.586314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.586314 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -190.020 Base-Backbone interact. energy: -0.898 local terms energy: -218.738126 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -37.456 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -621.882047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.882047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.882047 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -174.758 Base-Backbone interact. energy: 1.554 local terms energy: -212.005305 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -49.624 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -48.294 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -525.430727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.430727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.430727 (E_RNA) where: Base-Base interactions energy: -342.301 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.949 local terms energy: -182.180180 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -27.038 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: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -446.216753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.216753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.216753 (E_RNA) where: Base-Base interactions energy: -284.902 where: short stacking energy: -144.205 Base-Backbone interact. energy: 1.680 local terms energy: -162.995457 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -311.843320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.843320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.843320 (E_RNA) where: Base-Base interactions energy: -169.736 where: short stacking energy: -82.251 Base-Backbone interact. energy: 0.340 local terms energy: -142.447916 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -0.171 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: 340 Temperature: 1.300000 Total energy: -228.731801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.731801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.731801 (E_RNA) where: Base-Base interactions energy: -96.021 where: short stacking energy: -60.760 Base-Backbone interact. energy: -0.043 local terms energy: -132.667124 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -2.192 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: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -190.457018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.457018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.457018 (E_RNA) where: Base-Base interactions energy: -69.480 where: short stacking energy: -66.411 Base-Backbone interact. energy: -0.538 local terms energy: -120.439325 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -810.832735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.832735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.832735 (E_RNA) where: Base-Base interactions energy: -561.075 where: short stacking energy: -253.896 Base-Backbone interact. energy: 0.304 local terms energy: -250.062233 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -79.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -756.796013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.796013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.796013 (E_RNA) where: Base-Base interactions energy: -528.152 where: short stacking energy: -216.336 Base-Backbone interact. energy: 0.914 local terms energy: -229.558683 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -68.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -724.742584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.742584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.742584 (E_RNA) where: Base-Base interactions energy: -492.627 where: short stacking energy: -238.660 Base-Backbone interact. energy: 0.645 local terms energy: -232.761173 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -71.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -662.553108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.553108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.553108 (E_RNA) where: Base-Base interactions energy: -446.108 where: short stacking energy: -199.975 Base-Backbone interact. energy: 0.093 local terms energy: -216.539046 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -614.297764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.297764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.297764 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -184.441 Base-Backbone interact. energy: 3.103 local terms energy: -222.978814 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -551.731404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.731404 (E_RNA) where: Base-Base interactions energy: -347.027 where: short stacking energy: -168.623 Base-Backbone interact. energy: -1.110 local terms energy: -203.594665 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -51.287 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: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -434.098426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.098426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.098426 (E_RNA) where: Base-Base interactions energy: -262.328 where: short stacking energy: -133.687 Base-Backbone interact. energy: -0.153 local terms energy: -171.617702 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -31.244 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -291.598800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.598800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.598800 (E_RNA) where: Base-Base interactions energy: -139.881 where: short stacking energy: -81.404 Base-Backbone interact. energy: 2.173 local terms energy: -153.890160 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -37.321 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -10.563 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: 341 Temperature: 1.300000 Total energy: -260.659117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.659117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.659117 (E_RNA) where: Base-Base interactions energy: -128.512 where: short stacking energy: -65.351 Base-Backbone interact. energy: -1.066 local terms energy: -131.081280 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -197.203265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.203265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.203265 (E_RNA) where: Base-Base interactions energy: -75.479 where: short stacking energy: -66.076 Base-Backbone interact. energy: 1.781 local terms energy: -123.505244 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -10.138 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: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -806.208755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.208755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.208755 (E_RNA) where: Base-Base interactions energy: -557.884 where: short stacking energy: -250.343 Base-Backbone interact. energy: -0.130 local terms energy: -248.194472 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -770.028089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.028089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.028089 (E_RNA) where: Base-Base interactions energy: -535.267 where: short stacking energy: -229.039 Base-Backbone interact. energy: -0.583 local terms energy: -234.178115 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -725.532778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.532778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.532778 (E_RNA) where: Base-Base interactions energy: -473.549 where: short stacking energy: -221.681 Base-Backbone interact. energy: -1.115 local terms energy: -250.869006 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -66.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -646.986907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.986907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.986907 (E_RNA) where: Base-Base interactions energy: -426.723 where: short stacking energy: -198.935 Base-Backbone interact. energy: -1.241 local terms energy: -219.023109 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -55.875 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -645.026613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.026613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.026613 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -179.487 Base-Backbone interact. energy: -1.250 local terms energy: -227.680585 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -476.192906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.192906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.192906 (E_RNA) where: Base-Base interactions energy: -293.115 where: short stacking energy: -144.150 Base-Backbone interact. energy: 4.602 local terms energy: -187.680444 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -42.046 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: 342 Temperature: 1.200000 Total energy: -454.727522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.727522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.727522 (E_RNA) where: Base-Base interactions energy: -294.981 where: short stacking energy: -137.581 Base-Backbone interact. energy: -1.791 local terms energy: -157.955555 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -326.852598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.852598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.852598 (E_RNA) where: Base-Base interactions energy: -179.480 where: short stacking energy: -110.454 Base-Backbone interact. energy: 0.918 local terms energy: -148.290878 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -12.420 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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -281.188238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.188238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.188238 (E_RNA) where: Base-Base interactions energy: -137.800 where: short stacking energy: -99.138 Base-Backbone interact. energy: 3.249 local terms energy: -146.637240 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -20.735 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: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -219.743161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.743161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.743161 (E_RNA) where: Base-Base interactions energy: -90.335 where: short stacking energy: -81.337 Base-Backbone interact. energy: 6.136 local terms energy: -135.544226 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -801.026499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.026499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.026499 (E_RNA) where: Base-Base interactions energy: -547.354 where: short stacking energy: -240.715 Base-Backbone interact. energy: -0.329 local terms energy: -253.343451 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -74.125 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -765.951838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.951838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.951838 (E_RNA) where: Base-Base interactions energy: -535.847 where: short stacking energy: -235.972 Base-Backbone interact. energy: -0.498 local terms energy: -229.606985 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -62.602 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: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -751.003050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.003050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.003050 (E_RNA) where: Base-Base interactions energy: -499.882 where: short stacking energy: -238.672 Base-Backbone interact. energy: -0.783 local terms energy: -250.338307 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -67.359 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -660.428841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.428841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.428841 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -198.882 Base-Backbone interact. energy: -0.090 local terms energy: -223.075824 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -61.417 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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -665.526565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.526565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.526565 (E_RNA) where: Base-Base interactions energy: -454.605 where: short stacking energy: -198.740 Base-Backbone interact. energy: -0.385 local terms energy: -210.537116 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -518.534489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.534489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.534489 (E_RNA) where: Base-Base interactions energy: -341.723 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.922 local terms energy: -175.889251 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -20.503 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: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -428.915847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.915847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.915847 (E_RNA) where: Base-Base interactions energy: -259.320 where: short stacking energy: -126.698 Base-Backbone interact. energy: -0.947 local terms energy: -168.648967 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -268.487638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.487638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.487638 (E_RNA) where: Base-Base interactions energy: -122.700 where: short stacking energy: -70.889 Base-Backbone interact. energy: -1.386 local terms energy: -144.402234 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -2.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -337.905368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.905368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.905368 (E_RNA) where: Base-Base interactions energy: -195.060 where: short stacking energy: -106.684 Base-Backbone interact. energy: -0.058 local terms energy: -142.787099 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -16.835 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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -195.599130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.599130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.599130 (E_RNA) where: Base-Base interactions energy: -61.425 where: short stacking energy: -54.693 Base-Backbone interact. energy: -0.303 local terms energy: -133.871146 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: 6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -806.984367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.984367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.984367 (E_RNA) where: Base-Base interactions energy: -553.781 where: short stacking energy: -247.288 Base-Backbone interact. energy: 1.349 local terms energy: -254.551585 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -82.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -762.646896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.646896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.646896 (E_RNA) where: Base-Base interactions energy: -541.123 where: short stacking energy: -222.025 Base-Backbone interact. energy: -0.461 local terms energy: -221.062955 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -64.485 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -723.848558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.848558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.848558 (E_RNA) where: Base-Base interactions energy: -497.232 where: short stacking energy: -232.035 Base-Backbone interact. energy: 2.288 local terms energy: -228.904380 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -65.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -683.102724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.102724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.102724 (E_RNA) where: Base-Base interactions energy: -464.660 where: short stacking energy: -217.466 Base-Backbone interact. energy: 0.275 local terms energy: -218.717879 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -634.328589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.328589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.328589 (E_RNA) where: Base-Base interactions energy: -434.397 where: short stacking energy: -178.398 Base-Backbone interact. energy: -1.141 local terms energy: -198.790627 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -27.449 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: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -545.803255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.803255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.803255 (E_RNA) where: Base-Base interactions energy: -346.416 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.459 local terms energy: -198.929065 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -416.318637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.318637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.318637 (E_RNA) where: Base-Base interactions energy: -237.202 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.439 local terms energy: -178.677513 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -273.062463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.062463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.062463 (E_RNA) where: Base-Base interactions energy: -132.415 where: short stacking energy: -75.726 Base-Backbone interact. energy: -1.640 local terms energy: -139.007971 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -6.658 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: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -315.715253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.715253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.715253 (E_RNA) where: Base-Base interactions energy: -158.744 where: short stacking energy: -91.383 Base-Backbone interact. energy: -0.654 local terms energy: -156.318170 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -210.268702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.268702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.268702 (E_RNA) where: Base-Base interactions energy: -77.831 where: short stacking energy: -73.343 Base-Backbone interact. energy: 3.406 local terms energy: -135.843261 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -21.303 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: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -814.533649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.533649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.533649 (E_RNA) where: Base-Base interactions energy: -548.108 where: short stacking energy: -242.279 Base-Backbone interact. energy: -0.630 local terms energy: -265.795563 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -79.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -744.031321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.031321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.031321 (E_RNA) where: Base-Base interactions energy: -497.427 where: short stacking energy: -233.063 Base-Backbone interact. energy: -0.624 local terms energy: -245.980122 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -63.916 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: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -744.077287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.077287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.077287 (E_RNA) where: Base-Base interactions energy: -508.427 where: short stacking energy: -219.044 Base-Backbone interact. energy: -1.320 local terms energy: -234.330361 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -65.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -674.698004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.698004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.698004 (E_RNA) where: Base-Base interactions energy: -444.956 where: short stacking energy: -203.627 Base-Backbone interact. energy: -1.144 local terms energy: -228.598534 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -61.404 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: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -651.418145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.418145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.418145 (E_RNA) where: Base-Base interactions energy: -461.705 where: short stacking energy: -183.919 Base-Backbone interact. energy: 2.860 local terms energy: -192.572979 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -45.806 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: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -533.199754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.199754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.199754 (E_RNA) where: Base-Base interactions energy: -338.257 where: short stacking energy: -144.050 Base-Backbone interact. energy: 2.582 local terms energy: -197.525243 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -455.248553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.248553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.248553 (E_RNA) where: Base-Base interactions energy: -279.728 where: short stacking energy: -138.712 Base-Backbone interact. energy: 0.523 local terms energy: -176.043537 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -311.739472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.739472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.739472 (E_RNA) where: Base-Base interactions energy: -149.639 where: short stacking energy: -91.086 Base-Backbone interact. energy: -1.381 local terms energy: -160.719341 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -13.193 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: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -234.657090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.657090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.657090 (E_RNA) where: Base-Base interactions energy: -79.937 where: short stacking energy: -77.992 Base-Backbone interact. energy: -1.195 local terms energy: -153.525016 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -189.710991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.710991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.710991 (E_RNA) where: Base-Base interactions energy: -62.936 where: short stacking energy: -59.131 Base-Backbone interact. energy: 0.109 local terms energy: -126.884560 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: 5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -804.228773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.228773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.228773 (E_RNA) where: Base-Base interactions energy: -553.754 where: short stacking energy: -257.859 Base-Backbone interact. energy: -0.679 local terms energy: -249.796537 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -75.856 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -741.197826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.197826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.197826 (E_RNA) where: Base-Base interactions energy: -490.466 where: short stacking energy: -236.035 Base-Backbone interact. energy: 1.300 local terms energy: -252.032289 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -716.082724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.082724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.082724 (E_RNA) where: Base-Base interactions energy: -491.050 where: short stacking energy: -200.531 Base-Backbone interact. energy: -0.168 local terms energy: -224.865627 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -54.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -684.940265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.940265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.940265 (E_RNA) where: Base-Base interactions energy: -461.322 where: short stacking energy: -223.215 Base-Backbone interact. energy: -0.209 local terms energy: -223.409290 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -65.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -644.352001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.352001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.352001 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -187.114 Base-Backbone interact. energy: -0.886 local terms energy: -203.084129 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -483.353448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.353448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.353448 (E_RNA) where: Base-Base interactions energy: -321.730 where: short stacking energy: -152.115 Base-Backbone interact. energy: -0.470 local terms energy: -161.153342 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -23.403 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -442.303847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.303847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.303847 (E_RNA) where: Base-Base interactions energy: -261.053 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.314 local terms energy: -180.937312 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -22.957 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: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -319.120475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.120475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.120475 (E_RNA) where: Base-Base interactions energy: -158.017 where: short stacking energy: -97.164 Base-Backbone interact. energy: -0.702 local terms energy: -160.401984 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -218.987996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.987996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.987996 (E_RNA) where: Base-Base interactions energy: -74.393 where: short stacking energy: -73.981 Base-Backbone interact. energy: -1.060 local terms energy: -143.535738 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -213.598111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.598111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.598111 (E_RNA) where: Base-Base interactions energy: -87.054 where: short stacking energy: -63.796 Base-Backbone interact. energy: -0.554 local terms energy: -125.990634 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -1.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -808.156071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.156071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.156071 (E_RNA) where: Base-Base interactions energy: -544.602 where: short stacking energy: -248.122 Base-Backbone interact. energy: -0.848 local terms energy: -262.706233 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -77.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -730.271444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.271444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.271444 (E_RNA) where: Base-Base interactions energy: -503.048 where: short stacking energy: -205.799 Base-Backbone interact. energy: -1.183 local terms energy: -226.041150 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -57.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -720.807830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.807830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.807830 (E_RNA) where: Base-Base interactions energy: -485.843 where: short stacking energy: -220.766 Base-Backbone interact. energy: -0.458 local terms energy: -234.506240 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -659.266714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.266714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.266714 (E_RNA) where: Base-Base interactions energy: -456.442 where: short stacking energy: -188.918 Base-Backbone interact. energy: 3.762 local terms energy: -206.587324 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -37.109 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: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -636.945853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.945853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.945853 (E_RNA) where: Base-Base interactions energy: -416.800 where: short stacking energy: -193.214 Base-Backbone interact. energy: -0.019 local terms energy: -220.126019 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -62.992 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: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -444.645821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.645821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.645821 (E_RNA) where: Base-Base interactions energy: -265.410 where: short stacking energy: -139.228 Base-Backbone interact. energy: -1.020 local terms energy: -178.216539 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -427.115037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.115037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.115037 (E_RNA) where: Base-Base interactions energy: -267.224 where: short stacking energy: -122.072 Base-Backbone interact. energy: -0.966 local terms energy: -158.924939 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -238.382227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.382227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.382227 (E_RNA) where: Base-Base interactions energy: -99.448 where: short stacking energy: -73.153 Base-Backbone interact. energy: 1.330 local terms energy: -140.264180 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -2.934 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: 347 Temperature: 1.300000 Total energy: -307.331492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.331492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.331492 (E_RNA) where: Base-Base interactions energy: -159.986 where: short stacking energy: -95.950 Base-Backbone interact. energy: 0.642 local terms energy: -147.987152 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -13.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -192.605235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.605235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.605235 (E_RNA) where: Base-Base interactions energy: -72.265 where: short stacking energy: -52.948 Base-Backbone interact. energy: -0.074 local terms energy: -120.266265 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: 8.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -807.119426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.119426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.119426 (E_RNA) where: Base-Base interactions energy: -554.859 where: short stacking energy: -241.920 Base-Backbone interact. energy: -0.168 local terms energy: -252.091801 where: bonds (distance) C4'-P energy: -48.965 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -75.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -729.374370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.374370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.374370 (E_RNA) where: Base-Base interactions energy: -491.496 where: short stacking energy: -199.284 Base-Backbone interact. energy: -0.167 local terms energy: -237.710677 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -39.135 tors. eta vs tors. theta energy: -59.416 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: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -708.083880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.083880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.083880 (E_RNA) where: Base-Base interactions energy: -465.699 where: short stacking energy: -216.266 Base-Backbone interact. energy: -0.780 local terms energy: -241.604924 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -69.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -656.483325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.483325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.483325 (E_RNA) where: Base-Base interactions energy: -450.592 where: short stacking energy: -184.404 Base-Backbone interact. energy: 2.056 local terms energy: -207.947260 where: bonds (distance) C4'-P energy: -32.779 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -47.243 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: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -594.613759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.613759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.613759 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -183.440 Base-Backbone interact. energy: -0.223 local terms energy: -192.458219 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -52.775 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -513.920624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.920624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.920624 (E_RNA) where: Base-Base interactions energy: -324.510 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.660 local terms energy: -188.751185 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -31.199 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -421.476662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.476662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.476662 (E_RNA) where: Base-Base interactions energy: -246.386 where: short stacking energy: -125.701 Base-Backbone interact. energy: 2.460 local terms energy: -177.550105 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -228.009086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.009086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.009086 (E_RNA) where: Base-Base interactions energy: -96.320 where: short stacking energy: -76.693 Base-Backbone interact. energy: 2.031 local terms energy: -133.720709 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -6.111 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: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -306.659703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.659703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.659703 (E_RNA) where: Base-Base interactions energy: -158.475 where: short stacking energy: -98.091 Base-Backbone interact. energy: -0.107 local terms energy: -148.077360 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -23.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -199.484352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.484352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.484352 (E_RNA) where: Base-Base interactions energy: -67.855 where: short stacking energy: -62.152 Base-Backbone interact. energy: -0.204 local terms energy: -131.425948 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -21.680 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: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -815.330414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.330414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.330414 (E_RNA) where: Base-Base interactions energy: -563.879 where: short stacking energy: -260.221 Base-Backbone interact. energy: -0.458 local terms energy: -250.993103 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -78.530 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -745.340189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.340189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.340189 (E_RNA) where: Base-Base interactions energy: -514.175 where: short stacking energy: -215.788 Base-Backbone interact. energy: -0.786 local terms energy: -230.379387 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -63.010 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -710.157524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.157524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.157524 (E_RNA) where: Base-Base interactions energy: -485.494 where: short stacking energy: -218.912 Base-Backbone interact. energy: -1.287 local terms energy: -223.376327 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -64.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -641.877484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.877484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.877484 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -194.156 Base-Backbone interact. energy: 0.078 local terms energy: -229.693200 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -61.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -671.226801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.226801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.226801 (E_RNA) where: Base-Base interactions energy: -448.160 where: short stacking energy: -198.195 Base-Backbone interact. energy: 0.304 local terms energy: -223.370052 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -53.163 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -500.429393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.429393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.429393 (E_RNA) where: Base-Base interactions energy: -320.866 where: short stacking energy: -152.915 Base-Backbone interact. energy: -1.566 local terms energy: -177.997267 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -29.620 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: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -444.615589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.615589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.615589 (E_RNA) where: Base-Base interactions energy: -267.591 where: short stacking energy: -129.945 Base-Backbone interact. energy: -0.618 local terms energy: -176.406245 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -328.841939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.841939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.841939 (E_RNA) where: Base-Base interactions energy: -177.454 where: short stacking energy: -104.389 Base-Backbone interact. energy: -0.649 local terms energy: -150.739084 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -224.900620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.900620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.900620 (E_RNA) where: Base-Base interactions energy: -81.905 where: short stacking energy: -65.047 Base-Backbone interact. energy: 0.979 local terms energy: -143.975389 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -189.763687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.763687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.763687 (E_RNA) where: Base-Base interactions energy: -74.286 where: short stacking energy: -60.133 Base-Backbone interact. energy: -1.080 local terms energy: -114.397065 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: 14.080 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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -775.489337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.489337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.489337 (E_RNA) where: Base-Base interactions energy: -541.412 where: short stacking energy: -230.159 Base-Backbone interact. energy: -0.067 local terms energy: -234.011075 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -53.207 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -63.034 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: 350 Temperature: 0.950000 Total energy: -792.341869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.341869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.341869 (E_RNA) where: Base-Base interactions energy: -535.963 where: short stacking energy: -252.946 Base-Backbone interact. energy: -0.416 local terms energy: -255.962822 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -78.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -732.001831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.001831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.001831 (E_RNA) where: Base-Base interactions energy: -490.546 where: short stacking energy: -233.178 Base-Backbone interact. energy: -0.611 local terms energy: -240.844250 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -68.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -667.790692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.790692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.790692 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -203.278 Base-Backbone interact. energy: -0.719 local terms energy: -228.398304 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -649.759689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.759689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.759689 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -179.808 Base-Backbone interact. energy: 3.350 local terms energy: -212.896060 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -25.900 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: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -489.713773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.713773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.713773 (E_RNA) where: Base-Base interactions energy: -310.237 where: short stacking energy: -142.894 Base-Backbone interact. energy: -1.194 local terms energy: -178.282464 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -458.635151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.635151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.635151 (E_RNA) where: Base-Base interactions energy: -272.348 where: short stacking energy: -127.514 Base-Backbone interact. energy: -0.439 local terms energy: -185.848810 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -33.796 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: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -343.916387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.916387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.916387 (E_RNA) where: Base-Base interactions energy: -179.413 where: short stacking energy: -110.257 Base-Backbone interact. energy: -0.230 local terms energy: -164.273375 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -215.910996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.910996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.910996 (E_RNA) where: Base-Base interactions energy: -70.622 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.687 local terms energy: -144.602184 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -4.146 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -212.661752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.661752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.661752 (E_RNA) where: Base-Base interactions energy: -91.484 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.565 local terms energy: -120.613485 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: 6.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -755.906118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.906118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.906118 (E_RNA) where: Base-Base interactions energy: -514.073 where: short stacking energy: -210.227 Base-Backbone interact. energy: -0.516 local terms energy: -241.316954 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -776.373623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.373623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.373623 (E_RNA) where: Base-Base interactions energy: -522.008 where: short stacking energy: -225.822 Base-Backbone interact. energy: -0.123 local terms energy: -254.242645 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -69.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -728.184232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.184232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.184232 (E_RNA) where: Base-Base interactions energy: -500.032 where: short stacking energy: -229.141 Base-Backbone interact. energy: -0.580 local terms energy: -227.571593 where: bonds (distance) C4'-P energy: -36.542 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -65.879 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -654.278039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.278039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.278039 (E_RNA) where: Base-Base interactions energy: -456.604 where: short stacking energy: -194.696 Base-Backbone interact. energy: 4.484 local terms energy: -202.158517 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -633.267066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.267066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.267066 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -198.383 Base-Backbone interact. energy: -0.374 local terms energy: -217.952179 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -505.322456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.322456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.322456 (E_RNA) where: Base-Base interactions energy: -340.731 where: short stacking energy: -147.970 Base-Backbone interact. energy: -0.459 local terms energy: -164.133056 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -41.595 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -449.943168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.943168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.943168 (E_RNA) where: Base-Base interactions energy: -263.486 where: short stacking energy: -133.919 Base-Backbone interact. energy: -0.685 local terms energy: -185.772953 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -316.423376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.423376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.423376 (E_RNA) where: Base-Base interactions energy: -146.555 where: short stacking energy: -75.891 Base-Backbone interact. energy: -1.119 local terms energy: -168.749596 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -210.977896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.977896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.977896 (E_RNA) where: Base-Base interactions energy: -75.487 where: short stacking energy: -74.891 Base-Backbone interact. energy: -0.352 local terms energy: -135.139318 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -203.577796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.577796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.577796 (E_RNA) where: Base-Base interactions energy: -78.451 where: short stacking energy: -63.937 Base-Backbone interact. energy: 1.031 local terms energy: -126.158008 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: 2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -796.003082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.003082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.003082 (E_RNA) where: Base-Base interactions energy: -538.822 where: short stacking energy: -237.822 Base-Backbone interact. energy: 0.097 local terms energy: -257.278208 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -49.744 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -71.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -762.634834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.634834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.634834 (E_RNA) where: Base-Base interactions energy: -522.765 where: short stacking energy: -222.112 Base-Backbone interact. energy: 0.485 local terms energy: -240.354778 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -65.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -718.666266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.666266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.666266 (E_RNA) where: Base-Base interactions energy: -490.174 where: short stacking energy: -228.738 Base-Backbone interact. energy: 0.040 local terms energy: -228.531720 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -63.168 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: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -658.201322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.201322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.201322 (E_RNA) where: Base-Base interactions energy: -448.037 where: short stacking energy: -203.745 Base-Backbone interact. energy: -0.445 local terms energy: -209.719066 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -622.524241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.524241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.524241 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -174.995 Base-Backbone interact. energy: 0.617 local terms energy: -211.139547 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -58.064 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: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -570.470692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.470692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.470692 (E_RNA) where: Base-Base interactions energy: -372.431 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.429 local terms energy: -197.610859 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -26.308 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: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -438.704058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.704058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.704058 (E_RNA) where: Base-Base interactions energy: -281.240 where: short stacking energy: -139.302 Base-Backbone interact. energy: 0.420 local terms energy: -157.883808 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -34.006 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: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -312.080344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.080344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.080344 (E_RNA) where: Base-Base interactions energy: -169.681 where: short stacking energy: -102.106 Base-Backbone interact. energy: 0.058 local terms energy: -142.456945 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -208.162058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.162058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.162058 (E_RNA) where: Base-Base interactions energy: -64.467 where: short stacking energy: -52.248 Base-Backbone interact. energy: -0.365 local terms energy: -143.330333 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -197.878415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.878415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.878415 (E_RNA) where: Base-Base interactions energy: -73.987 where: short stacking energy: -64.464 Base-Backbone interact. energy: -1.087 local terms energy: -122.804717 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: 4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -800.240335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.240335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.240335 (E_RNA) where: Base-Base interactions energy: -550.186 where: short stacking energy: -244.608 Base-Backbone interact. energy: -0.681 local terms energy: -249.373618 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -78.322 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: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -764.261816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.261816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.261816 (E_RNA) where: Base-Base interactions energy: -522.600 where: short stacking energy: -216.692 Base-Backbone interact. energy: -0.315 local terms energy: -241.346451 where: bonds (distance) C4'-P energy: -41.763 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -65.971 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: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -732.492138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.492138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.492138 (E_RNA) where: Base-Base interactions energy: -480.768 where: short stacking energy: -218.857 Base-Backbone interact. energy: -0.567 local terms energy: -251.157528 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -68.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -656.486165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.486165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.486165 (E_RNA) where: Base-Base interactions energy: -432.528 where: short stacking energy: -209.625 Base-Backbone interact. energy: -1.268 local terms energy: -222.690085 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -55.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -643.993621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.993621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.993621 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.211 local terms energy: -214.216039 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -32.806 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: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -521.975321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.975321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.975321 (E_RNA) where: Base-Base interactions energy: -325.835 where: short stacking energy: -169.972 Base-Backbone interact. energy: -0.690 local terms energy: -195.449951 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -41.905 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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -443.547137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.547137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.547137 (E_RNA) where: Base-Base interactions energy: -262.879 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.422 local terms energy: -180.246136 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -319.490907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.490907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.490907 (E_RNA) where: Base-Base interactions energy: -168.016 where: short stacking energy: -103.291 Base-Backbone interact. energy: -1.140 local terms energy: -150.335148 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -230.872853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.872853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.872853 (E_RNA) where: Base-Base interactions energy: -84.189 where: short stacking energy: -70.202 Base-Backbone interact. energy: 1.077 local terms energy: -147.761348 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -210.975001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.975001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.975001 (E_RNA) where: Base-Base interactions energy: -79.569 where: short stacking energy: -66.494 Base-Backbone interact. energy: 0.852 local terms energy: -132.258217 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -766.360982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.360982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.360982 (E_RNA) where: Base-Base interactions energy: -529.214 where: short stacking energy: -228.928 Base-Backbone interact. energy: -1.063 local terms energy: -236.084480 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -67.311 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -783.489830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.489830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.489830 (E_RNA) where: Base-Base interactions energy: -529.164 where: short stacking energy: -237.504 Base-Backbone interact. energy: -0.975 local terms energy: -253.350436 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -71.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -716.716144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.716144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.716144 (E_RNA) where: Base-Base interactions energy: -496.311 where: short stacking energy: -228.578 Base-Backbone interact. energy: -0.546 local terms energy: -219.858534 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -67.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -652.725728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.725728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.725728 (E_RNA) where: Base-Base interactions energy: -426.225 where: short stacking energy: -191.688 Base-Backbone interact. energy: -0.309 local terms energy: -226.191664 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -58.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -619.466463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.466463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.466463 (E_RNA) where: Base-Base interactions energy: -406.733 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.315 local terms energy: -212.418947 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -47.576 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: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -517.600103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.600103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.600103 (E_RNA) where: Base-Base interactions energy: -335.110 where: short stacking energy: -167.939 Base-Backbone interact. energy: 0.280 local terms energy: -182.770048 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -442.566603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.566603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.566603 (E_RNA) where: Base-Base interactions energy: -265.034 where: short stacking energy: -124.506 Base-Backbone interact. energy: 0.902 local terms energy: -178.434906 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -327.553619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.553619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.553619 (E_RNA) where: Base-Base interactions energy: -178.124 where: short stacking energy: -99.462 Base-Backbone interact. energy: -1.248 local terms energy: -148.182396 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -14.161 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: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -216.535782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.535782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.535782 (E_RNA) where: Base-Base interactions energy: -71.335 where: short stacking energy: -69.573 Base-Backbone interact. energy: 0.705 local terms energy: -145.905801 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -5.342 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: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -196.476235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.476235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.476235 (E_RNA) where: Base-Base interactions energy: -74.365 where: short stacking energy: -60.794 Base-Backbone interact. energy: -1.774 local terms energy: -120.336645 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: 6.730 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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -767.198435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.198435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.198435 (E_RNA) where: Base-Base interactions energy: -523.298 where: short stacking energy: -218.459 Base-Backbone interact. energy: -1.244 local terms energy: -242.656687 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -57.079 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -785.174905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.174905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.174905 (E_RNA) where: Base-Base interactions energy: -531.875 where: short stacking energy: -239.463 Base-Backbone interact. energy: -0.420 local terms energy: -252.879681 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -75.117 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: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -716.869503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.869503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.869503 (E_RNA) where: Base-Base interactions energy: -482.040 where: short stacking energy: -223.973 Base-Backbone interact. energy: -1.231 local terms energy: -233.598793 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -69.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -648.419589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.419589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.419589 (E_RNA) where: Base-Base interactions energy: -416.551 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.879 local terms energy: -230.989371 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -59.045 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: 355 Temperature: 1.100000 Total energy: -581.019432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.019432 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -159.722 Base-Backbone interact. energy: 0.516 local terms energy: -180.990850 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -510.178773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.178773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.178773 (E_RNA) where: Base-Base interactions energy: -351.272 where: short stacking energy: -157.883 Base-Backbone interact. energy: 2.874 local terms energy: -161.780503 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -33.190 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -479.940078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.940078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.940078 (E_RNA) where: Base-Base interactions energy: -289.191 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.492 local terms energy: -190.256343 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -242.022938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.022938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.022938 (E_RNA) where: Base-Base interactions energy: -114.530 where: short stacking energy: -82.196 Base-Backbone interact. energy: -0.233 local terms energy: -127.259472 where: bonds (distance) C4'-P energy: -36.789 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -25.096 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -325.661404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.661404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.661404 (E_RNA) where: Base-Base interactions energy: -147.247 where: short stacking energy: -84.302 Base-Backbone interact. energy: -1.029 local terms energy: -177.384972 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -200.346819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.346819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.346819 (E_RNA) where: Base-Base interactions energy: -61.021 where: short stacking energy: -49.168 Base-Backbone interact. energy: -0.118 local terms energy: -139.207237 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -795.232017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.232017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.232017 (E_RNA) where: Base-Base interactions energy: -546.741 where: short stacking energy: -232.134 Base-Backbone interact. energy: -0.349 local terms energy: -248.142172 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -70.162 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: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -791.385068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.385068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.385068 (E_RNA) where: Base-Base interactions energy: -537.103 where: short stacking energy: -233.743 Base-Backbone interact. energy: -0.428 local terms energy: -253.853495 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -81.371 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -727.729660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.729660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.729660 (E_RNA) where: Base-Base interactions energy: -499.068 where: short stacking energy: -236.455 Base-Backbone interact. energy: -0.345 local terms energy: -228.317055 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -71.008 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: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -667.758607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.758607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.758607 (E_RNA) where: Base-Base interactions energy: -454.027 where: short stacking energy: -188.892 Base-Backbone interact. energy: 2.498 local terms energy: -216.230239 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -614.713177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.713177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.713177 (E_RNA) where: Base-Base interactions energy: -431.484 where: short stacking energy: -172.322 Base-Backbone interact. energy: 2.201 local terms energy: -185.430016 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -41.458 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -533.678451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.678451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.678451 (E_RNA) where: Base-Base interactions energy: -346.317 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.818 local terms energy: -186.543097 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -27.523 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -414.956458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.956458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.956458 (E_RNA) where: Base-Base interactions energy: -250.359 where: short stacking energy: -125.759 Base-Backbone interact. energy: 2.182 local terms energy: -166.779369 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -228.862050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.862050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.862050 (E_RNA) where: Base-Base interactions energy: -103.450 where: short stacking energy: -63.369 Base-Backbone interact. energy: -1.545 local terms energy: -123.867852 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: 4.653 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: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -304.065244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.065244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.065244 (E_RNA) where: Base-Base interactions energy: -147.688 where: short stacking energy: -84.307 Base-Backbone interact. energy: -0.547 local terms energy: -155.829948 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -12.658 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: 356 Temperature: 1.350000 Total energy: -196.301260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.301260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.301260 (E_RNA) where: Base-Base interactions energy: -62.118 where: short stacking energy: -56.276 Base-Backbone interact. energy: -1.962 local terms energy: -132.221360 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -794.690960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.690960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.690960 (E_RNA) where: Base-Base interactions energy: -543.553 where: short stacking energy: -230.287 Base-Backbone interact. energy: -0.512 local terms energy: -250.625662 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -790.823658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.823658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.823658 (E_RNA) where: Base-Base interactions energy: -540.360 where: short stacking energy: -241.610 Base-Backbone interact. energy: 2.064 local terms energy: -252.527599 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -81.236 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: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -716.719037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.719037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.719037 (E_RNA) where: Base-Base interactions energy: -482.388 where: short stacking energy: -214.420 Base-Backbone interact. energy: -0.739 local terms energy: -233.591060 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -659.221378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.221378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.221378 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -198.961 Base-Backbone interact. energy: -0.091 local terms energy: -222.201416 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -58.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -594.075734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.075734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075734 (E_RNA) where: Base-Base interactions energy: -399.022 where: short stacking energy: -182.939 Base-Backbone interact. energy: -0.258 local terms energy: -194.795284 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -585.166580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.166580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166580 (E_RNA) where: Base-Base interactions energy: -382.593 where: short stacking energy: -175.195 Base-Backbone interact. energy: -0.272 local terms energy: -202.301724 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -352.846690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.846690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.846690 (E_RNA) where: Base-Base interactions energy: -217.350 where: short stacking energy: -97.546 Base-Backbone interact. energy: 2.024 local terms energy: -137.520920 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -338.019973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.019973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.019973 (E_RNA) where: Base-Base interactions energy: -183.057 where: short stacking energy: -87.755 Base-Backbone interact. energy: 0.465 local terms energy: -155.428774 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -8.982 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: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -262.417541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.417541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.417541 (E_RNA) where: Base-Base interactions energy: -113.091 where: short stacking energy: -74.623 Base-Backbone interact. energy: 1.442 local terms energy: -150.768818 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -210.598695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.598695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.598695 (E_RNA) where: Base-Base interactions energy: -76.587 where: short stacking energy: -67.984 Base-Backbone interact. energy: 1.529 local terms energy: -135.541030 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -23.513 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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -803.130170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.130170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.130170 (E_RNA) where: Base-Base interactions energy: -553.225 where: short stacking energy: -249.681 Base-Backbone interact. energy: -1.356 local terms energy: -248.549238 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -75.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -760.220084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.220084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.220084 (E_RNA) where: Base-Base interactions energy: -514.543 where: short stacking energy: -225.150 Base-Backbone interact. energy: -0.181 local terms energy: -245.495933 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -68.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -731.006441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.006441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.006441 (E_RNA) where: Base-Base interactions energy: -478.470 where: short stacking energy: -227.979 Base-Backbone interact. energy: -0.265 local terms energy: -252.272180 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -51.111 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -70.970 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: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -663.180034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.180034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.180034 (E_RNA) where: Base-Base interactions energy: -439.932 where: short stacking energy: -199.560 Base-Backbone interact. energy: 3.328 local terms energy: -226.576642 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -61.288 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -621.024788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.024788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.024788 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -187.830 Base-Backbone interact. energy: -0.910 local terms energy: -198.270761 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -52.719 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: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -584.315429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.315429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.315429 (E_RNA) where: Base-Base interactions energy: -384.727 where: short stacking energy: -189.794 Base-Backbone interact. energy: -0.604 local terms energy: -198.984455 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -381.808622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.808622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.808622 (E_RNA) where: Base-Base interactions energy: -221.400 where: short stacking energy: -127.902 Base-Backbone interact. energy: -0.616 local terms energy: -159.792875 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -327.387930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.387930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.387930 (E_RNA) where: Base-Base interactions energy: -179.685 where: short stacking energy: -88.456 Base-Backbone interact. energy: -0.791 local terms energy: -146.911195 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -11.523 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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -214.246458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.246458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.246458 (E_RNA) where: Base-Base interactions energy: -62.924 where: short stacking energy: -59.628 Base-Backbone interact. energy: -0.413 local terms energy: -150.908996 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -193.163032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.163032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.163032 (E_RNA) where: Base-Base interactions energy: -58.324 where: short stacking energy: -53.087 Base-Backbone interact. energy: -0.227 local terms energy: -134.611511 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.030 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: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -802.339310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.339310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.339310 (E_RNA) where: Base-Base interactions energy: -536.083 where: short stacking energy: -244.623 Base-Backbone interact. energy: -0.352 local terms energy: -265.904569 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -82.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -773.910418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.910418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.910418 (E_RNA) where: Base-Base interactions energy: -538.055 where: short stacking energy: -238.301 Base-Backbone interact. energy: -0.261 local terms energy: -235.594534 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -725.481263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.481263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.481263 (E_RNA) where: Base-Base interactions energy: -492.324 where: short stacking energy: -227.319 Base-Backbone interact. energy: -1.117 local terms energy: -232.039883 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -38.016 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -70.982 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: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -656.717348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.717348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.717348 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -199.544 Base-Backbone interact. energy: -0.268 local terms energy: -214.360627 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -47.001 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -61.001 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: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -595.120171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.120171 (E_RNA) where: Base-Base interactions energy: -389.900 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.449 local terms energy: -204.771167 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -45.587 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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -592.423604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.423604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.423604 (E_RNA) where: Base-Base interactions energy: -374.253 where: short stacking energy: -174.493 Base-Backbone interact. energy: -1.486 local terms energy: -216.684239 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -373.177112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.177112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.177112 (E_RNA) where: Base-Base interactions energy: -215.616 where: short stacking energy: -113.969 Base-Backbone interact. energy: -0.947 local terms energy: -156.614812 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -19.254 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: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -359.982346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.982346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.982346 (E_RNA) where: Base-Base interactions energy: -212.718 where: short stacking energy: -90.623 Base-Backbone interact. energy: 0.446 local terms energy: -147.709717 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -252.406109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.406109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.406109 (E_RNA) where: Base-Base interactions energy: -84.758 where: short stacking energy: -67.886 Base-Backbone interact. energy: -0.515 local terms energy: -167.133689 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -207.668919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.668919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.668919 (E_RNA) where: Base-Base interactions energy: -74.822 where: short stacking energy: -54.770 Base-Backbone interact. energy: -0.563 local terms energy: -132.284354 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: 3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -791.013482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.013482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.013482 (E_RNA) where: Base-Base interactions energy: -535.243 where: short stacking energy: -248.802 Base-Backbone interact. energy: 0.415 local terms energy: -256.185272 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -78.876 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -762.012923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.012923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.012923 (E_RNA) where: Base-Base interactions energy: -525.897 where: short stacking energy: -217.457 Base-Backbone interact. energy: 0.590 local terms energy: -236.705646 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -67.666 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: 360 Temperature: 1.000000 Total energy: -708.998869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.998869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.998869 (E_RNA) where: Base-Base interactions energy: -487.916 where: short stacking energy: -221.052 Base-Backbone interact. energy: 3.359 local terms energy: -224.441799 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -61.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -673.047680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.047680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.047680 (E_RNA) where: Base-Base interactions energy: -452.025 where: short stacking energy: -202.361 Base-Backbone interact. energy: 0.766 local terms energy: -221.788818 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -599.642371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.642371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.642371 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -178.454 Base-Backbone interact. energy: -1.898 local terms energy: -206.887090 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -20.435 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -565.634964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.634964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634964 (E_RNA) where: Base-Base interactions energy: -360.586 where: short stacking energy: -188.771 Base-Backbone interact. energy: -1.272 local terms energy: -203.777396 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -381.628469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.628469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.628469 (E_RNA) where: Base-Base interactions energy: -212.143 where: short stacking energy: -110.911 Base-Backbone interact. energy: -1.569 local terms energy: -167.917250 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -12.539 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: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -327.032087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.032087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.032087 (E_RNA) where: Base-Base interactions energy: -193.718 where: short stacking energy: -83.780 Base-Backbone interact. energy: 1.070 local terms energy: -134.383394 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -5.735 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -204.274801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.274801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.274801 (E_RNA) where: Base-Base interactions energy: -59.368 where: short stacking energy: -48.111 Base-Backbone interact. energy: -1.945 local terms energy: -142.961680 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: 7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -267.010332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.010332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.010332 (E_RNA) where: Base-Base interactions energy: -120.090 where: short stacking energy: -74.166 Base-Backbone interact. energy: 1.151 local terms energy: -148.071496 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -795.165301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.165301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.165301 (E_RNA) where: Base-Base interactions energy: -532.936 where: short stacking energy: -241.694 Base-Backbone interact. energy: -0.487 local terms energy: -261.742110 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -79.842 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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -763.387102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.387102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.387102 (E_RNA) where: Base-Base interactions energy: -523.241 where: short stacking energy: -217.999 Base-Backbone interact. energy: -0.995 local terms energy: -239.150657 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -67.183 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -716.963595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.963595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.963595 (E_RNA) where: Base-Base interactions energy: -480.048 where: short stacking energy: -218.906 Base-Backbone interact. energy: -0.514 local terms energy: -236.400993 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -64.921 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -655.841749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.841749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.841749 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -191.721 Base-Backbone interact. energy: 3.297 local terms energy: -220.344245 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -57.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -615.037694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.037694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.037694 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -186.005 Base-Backbone interact. energy: -1.321 local terms energy: -196.431085 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -553.622665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.622665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.622665 (E_RNA) where: Base-Base interactions energy: -352.392 where: short stacking energy: -182.513 Base-Backbone interact. energy: -0.786 local terms energy: -200.445081 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -374.526979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.526979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.526979 (E_RNA) where: Base-Base interactions energy: -203.840 where: short stacking energy: -93.334 Base-Backbone interact. energy: 1.048 local terms energy: -171.735399 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -39.306 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -304.250829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.250829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.250829 (E_RNA) where: Base-Base interactions energy: -157.383 where: short stacking energy: -93.051 Base-Backbone interact. energy: -1.093 local terms energy: -145.775582 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -12.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -208.781218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.781218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.781218 (E_RNA) where: Base-Base interactions energy: -70.205 where: short stacking energy: -64.799 Base-Backbone interact. energy: -0.629 local terms energy: -137.948148 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: 2.314 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: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -290.098817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.098817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.098817 (E_RNA) where: Base-Base interactions energy: -143.696 where: short stacking energy: -88.899 Base-Backbone interact. energy: 0.540 local terms energy: -146.942992 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -10.641 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -800.290594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.290594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.290594 (E_RNA) where: Base-Base interactions energy: -553.870 where: short stacking energy: -244.225 Base-Backbone interact. energy: -0.174 local terms energy: -246.246899 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -80.214 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -760.659056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.659056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.659056 (E_RNA) where: Base-Base interactions energy: -521.620 where: short stacking energy: -217.756 Base-Backbone interact. energy: -0.944 local terms energy: -238.094592 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -728.299962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.299962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.299962 (E_RNA) where: Base-Base interactions energy: -494.150 where: short stacking energy: -221.951 Base-Backbone interact. energy: 0.634 local terms energy: -234.784542 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -63.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -661.562981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.562981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.562981 (E_RNA) where: Base-Base interactions energy: -445.891 where: short stacking energy: -190.348 Base-Backbone interact. energy: -0.556 local terms energy: -215.116439 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -59.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -617.264150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.264150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.264150 (E_RNA) where: Base-Base interactions energy: -401.709 where: short stacking energy: -184.994 Base-Backbone interact. energy: 0.458 local terms energy: -216.013540 where: bonds (distance) C4'-P energy: -39.607 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -509.843035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.843035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843035 (E_RNA) where: Base-Base interactions energy: -330.571 where: short stacking energy: -170.477 Base-Backbone interact. energy: 0.803 local terms energy: -180.075087 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -344.613317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.613317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.613317 (E_RNA) where: Base-Base interactions energy: -192.348 where: short stacking energy: -95.868 Base-Backbone interact. energy: -1.227 local terms energy: -151.038422 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -12.712 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: 362 Temperature: 1.250000 Total energy: -352.813882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.813882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.813882 (E_RNA) where: Base-Base interactions energy: -208.239 where: short stacking energy: -101.093 Base-Backbone interact. energy: 0.888 local terms energy: -145.462635 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -11.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -314.185610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.185610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.185610 (E_RNA) where: Base-Base interactions energy: -156.863 where: short stacking energy: -85.937 Base-Backbone interact. energy: -0.816 local terms energy: -156.507045 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -198.303876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.303876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.303876 (E_RNA) where: Base-Base interactions energy: -63.768 where: short stacking energy: -59.995 Base-Backbone interact. energy: 4.293 local terms energy: -138.828326 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -30.907 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: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -797.530355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.530355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.530355 (E_RNA) where: Base-Base interactions energy: -545.528 where: short stacking energy: -252.848 Base-Backbone interact. energy: -0.288 local terms energy: -251.714590 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -80.584 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -777.407224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.407224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.407224 (E_RNA) where: Base-Base interactions energy: -540.851 where: short stacking energy: -235.526 Base-Backbone interact. energy: -0.288 local terms energy: -236.267599 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -748.773825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.773825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.773825 (E_RNA) where: Base-Base interactions energy: -503.873 where: short stacking energy: -239.410 Base-Backbone interact. energy: -0.230 local terms energy: -244.670536 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -69.272 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: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -650.172875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.172875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.172875 (E_RNA) where: Base-Base interactions energy: -424.186 where: short stacking energy: -205.055 Base-Backbone interact. energy: -0.443 local terms energy: -225.543611 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -626.949938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.949938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.949938 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -178.665 Base-Backbone interact. energy: 0.781 local terms energy: -210.136112 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -46.431 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -53.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -567.081764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.081764 (E_RNA) where: Base-Base interactions energy: -375.611 where: short stacking energy: -167.873 Base-Backbone interact. energy: -1.243 local terms energy: -190.227953 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -364.397562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.397562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.397562 (E_RNA) where: Base-Base interactions energy: -204.595 where: short stacking energy: -105.451 Base-Backbone interact. energy: -1.413 local terms energy: -158.390380 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -18.641 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: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -292.759591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.759591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.759591 (E_RNA) where: Base-Base interactions energy: -142.425 where: short stacking energy: -95.365 Base-Backbone interact. energy: -0.007 local terms energy: -150.326848 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -226.702494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.702494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.702494 (E_RNA) where: Base-Base interactions energy: -81.507 where: short stacking energy: -79.367 Base-Backbone interact. energy: 0.050 local terms energy: -145.245591 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -206.080997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.080997 (E_RNA) where: Base-Base interactions energy: -68.304 where: short stacking energy: -54.615 Base-Backbone interact. energy: 0.788 local terms energy: -138.565386 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -803.984494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.984494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.984494 (E_RNA) where: Base-Base interactions energy: -544.865 where: short stacking energy: -253.662 Base-Backbone interact. energy: -0.139 local terms energy: -258.980498 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -79.899 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: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -764.623781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.623781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.623781 (E_RNA) where: Base-Base interactions energy: -526.423 where: short stacking energy: -223.812 Base-Backbone interact. energy: -0.265 local terms energy: -237.935802 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -67.034 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -669.173337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.173337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.173337 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -191.058 Base-Backbone interact. energy: 1.476 local terms energy: -239.365903 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -54.626 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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -712.439864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.439864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.439864 (E_RNA) where: Base-Base interactions energy: -482.394 where: short stacking energy: -215.067 Base-Backbone interact. energy: -0.927 local terms energy: -229.119297 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -37.531 tors. eta vs tors. theta energy: -66.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -650.277040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.277040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.277040 (E_RNA) where: Base-Base interactions energy: -435.844 where: short stacking energy: -181.183 Base-Backbone interact. energy: -0.906 local terms energy: -213.526985 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -49.497 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: 364 Temperature: 1.150000 Total energy: -555.421957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.421957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.421957 (E_RNA) where: Base-Base interactions energy: -351.148 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.823 local terms energy: -203.451138 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -47.114 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -406.306674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.306674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.306674 (E_RNA) where: Base-Base interactions energy: -231.016 where: short stacking energy: -117.841 Base-Backbone interact. energy: -1.997 local terms energy: -173.293468 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -47.784 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -241.773509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.773509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.773509 (E_RNA) where: Base-Base interactions energy: -104.670 where: short stacking energy: -84.867 Base-Backbone interact. energy: -0.541 local terms energy: -136.562353 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -222.382033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.382033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.382033 (E_RNA) where: Base-Base interactions energy: -89.873 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.268 local terms energy: -132.240873 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -199.807174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.807174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.807174 (E_RNA) where: Base-Base interactions energy: -65.779 where: short stacking energy: -62.594 Base-Backbone interact. energy: -1.707 local terms energy: -132.321482 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -809.983646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.983646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.983646 (E_RNA) where: Base-Base interactions energy: -553.848 where: short stacking energy: -254.183 Base-Backbone interact. energy: -0.384 local terms energy: -255.751167 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -45.619 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -79.947 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: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -772.517835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.517835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.517835 (E_RNA) where: Base-Base interactions energy: -527.862 where: short stacking energy: -225.425 Base-Backbone interact. energy: 1.497 local terms energy: -246.153019 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -65.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -674.757617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.757617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.757617 (E_RNA) where: Base-Base interactions energy: -456.976 where: short stacking energy: -215.525 Base-Backbone interact. energy: -2.524 local terms energy: -215.257368 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -63.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -704.918475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.918475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.918475 (E_RNA) where: Base-Base interactions energy: -493.156 where: short stacking energy: -227.404 Base-Backbone interact. energy: -0.129 local terms energy: -211.633879 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -67.740 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: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -620.223024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.223024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.223024 (E_RNA) where: Base-Base interactions energy: -397.627 where: short stacking energy: -186.176 Base-Backbone interact. energy: 1.722 local terms energy: -224.317750 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -49.856 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: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -580.937924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.937924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937924 (E_RNA) where: Base-Base interactions energy: -376.986 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.609 local terms energy: -203.343464 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -412.732212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.732212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.732212 (E_RNA) where: Base-Base interactions energy: -266.115 where: short stacking energy: -121.716 Base-Backbone interact. energy: -0.396 local terms energy: -146.220862 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -223.302592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.302592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.302592 (E_RNA) where: Base-Base interactions energy: -82.984 where: short stacking energy: -74.237 Base-Backbone interact. energy: -0.342 local terms energy: -139.976754 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -2.810 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: 365 Temperature: 1.300000 Total energy: -196.118623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.118623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.118623 (E_RNA) where: Base-Base interactions energy: -70.873 where: short stacking energy: -56.641 Base-Backbone interact. energy: -0.458 local terms energy: -124.787482 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: 10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -209.584189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.584189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.584189 (E_RNA) where: Base-Base interactions energy: -87.351 where: short stacking energy: -60.822 Base-Backbone interact. energy: -0.881 local terms energy: -121.352677 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: 2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -799.147315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.147315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.147315 (E_RNA) where: Base-Base interactions energy: -531.690 where: short stacking energy: -242.888 Base-Backbone interact. energy: -0.300 local terms energy: -267.156332 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -51.449 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -77.754 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -771.707616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.707616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.707616 (E_RNA) where: Base-Base interactions energy: -517.682 where: short stacking energy: -223.150 Base-Backbone interact. energy: -1.035 local terms energy: -252.990238 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -65.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -740.438044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.438044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.438044 (E_RNA) where: Base-Base interactions energy: -497.114 where: short stacking energy: -230.004 Base-Backbone interact. energy: -0.314 local terms energy: -243.010539 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -661.693749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.693749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.693749 (E_RNA) where: Base-Base interactions energy: -432.330 where: short stacking energy: -196.040 Base-Backbone interact. energy: 0.220 local terms energy: -229.583504 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -622.662517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.662517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.662517 (E_RNA) where: Base-Base interactions energy: -428.357 where: short stacking energy: -175.290 Base-Backbone interact. energy: -2.876 local terms energy: -191.430242 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -528.939612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.939612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.939612 (E_RNA) where: Base-Base interactions energy: -344.639 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.901 local terms energy: -183.400125 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -31.660 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: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -437.298827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.298827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.298827 (E_RNA) where: Base-Base interactions energy: -269.949 where: short stacking energy: -117.551 Base-Backbone interact. energy: -0.430 local terms energy: -166.920013 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -245.957502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.957502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.957502 (E_RNA) where: Base-Base interactions energy: -109.147 where: short stacking energy: -93.073 Base-Backbone interact. energy: 0.493 local terms energy: -137.303520 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -18.084 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: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -229.902767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.902767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.902767 (E_RNA) where: Base-Base interactions energy: -77.116 where: short stacking energy: -57.462 Base-Backbone interact. energy: -0.577 local terms energy: -152.209408 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -180.772054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.772054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.772054 (E_RNA) where: Base-Base interactions energy: -70.813 where: short stacking energy: -37.872 Base-Backbone interact. energy: -0.114 local terms energy: -109.844822 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -24.764 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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -797.235149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.235149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.235149 (E_RNA) where: Base-Base interactions energy: -536.867 where: short stacking energy: -259.839 Base-Backbone interact. energy: -0.116 local terms energy: -260.251493 where: bonds (distance) C4'-P energy: -51.939 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -79.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -780.485538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.485538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.485538 (E_RNA) where: Base-Base interactions energy: -532.670 where: short stacking energy: -217.580 Base-Backbone interact. energy: -0.760 local terms energy: -247.055062 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -69.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -729.322570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.322570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.322570 (E_RNA) where: Base-Base interactions energy: -490.589 where: short stacking energy: -234.597 Base-Backbone interact. energy: -0.680 local terms energy: -238.053694 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -78.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -698.905345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.905345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.905345 (E_RNA) where: Base-Base interactions energy: -472.570 where: short stacking energy: -217.002 Base-Backbone interact. energy: -0.676 local terms energy: -225.659672 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -67.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -638.912449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.912449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.912449 (E_RNA) where: Base-Base interactions energy: -423.711 where: short stacking energy: -196.390 Base-Backbone interact. energy: -0.380 local terms energy: -214.821985 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -55.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -560.385751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.385751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.385751 (E_RNA) where: Base-Base interactions energy: -354.448 where: short stacking energy: -172.588 Base-Backbone interact. energy: -1.134 local terms energy: -204.803733 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -416.584123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.584123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.584123 (E_RNA) where: Base-Base interactions energy: -257.892 where: short stacking energy: -120.659 Base-Backbone interact. energy: -1.048 local terms energy: -157.644215 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -39.113 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -250.898617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.898617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.898617 (E_RNA) where: Base-Base interactions energy: -88.336 where: short stacking energy: -75.226 Base-Backbone interact. energy: -1.276 local terms energy: -161.286480 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -33.490 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: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -221.875786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.875786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.875786 (E_RNA) where: Base-Base interactions energy: -89.042 where: short stacking energy: -68.592 Base-Backbone interact. energy: -0.950 local terms energy: -131.884133 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -9.887 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: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -197.680081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.680081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.680081 (E_RNA) where: Base-Base interactions energy: -67.788 where: short stacking energy: -65.464 Base-Backbone interact. energy: 0.529 local terms energy: -130.421217 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -807.246923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.246923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.246923 (E_RNA) where: Base-Base interactions energy: -557.878 where: short stacking energy: -253.568 Base-Backbone interact. energy: -0.005 local terms energy: -249.363762 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -79.412 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: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -779.986113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.986113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.986113 (E_RNA) where: Base-Base interactions energy: -531.868 where: short stacking energy: -232.622 Base-Backbone interact. energy: -0.941 local terms energy: -247.177904 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -66.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -729.854333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.854333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.854333 (E_RNA) where: Base-Base interactions energy: -488.138 where: short stacking energy: -209.890 Base-Backbone interact. energy: -0.272 local terms energy: -241.444555 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -711.815325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.815325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.815325 (E_RNA) where: Base-Base interactions energy: -483.938 where: short stacking energy: -223.795 Base-Backbone interact. energy: -0.314 local terms energy: -227.562983 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -68.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -620.975223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.975223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.975223 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -193.240 Base-Backbone interact. energy: -1.685 local terms energy: -195.227228 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -541.596778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.596778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.596778 (E_RNA) where: Base-Base interactions energy: -346.885 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.157 local terms energy: -194.554897 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -431.901495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.901495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.901495 (E_RNA) where: Base-Base interactions energy: -247.885 where: short stacking energy: -129.549 Base-Backbone interact. energy: 1.396 local terms energy: -185.412775 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -40.285 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -199.166764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.166764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.166764 (E_RNA) where: Base-Base interactions energy: -70.579 where: short stacking energy: -61.185 Base-Backbone interact. energy: 1.746 local terms energy: -130.334345 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -38.023 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: 7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -225.461901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.461901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.461901 (E_RNA) where: Base-Base interactions energy: -83.413 where: short stacking energy: -65.489 Base-Backbone interact. energy: -1.150 local terms energy: -140.899128 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -8.569 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: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -194.795145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.795145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.795145 (E_RNA) where: Base-Base interactions energy: -64.827 where: short stacking energy: -43.645 Base-Backbone interact. energy: 0.266 local terms energy: -130.233857 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: 9.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -790.521546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.521546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.521546 (E_RNA) where: Base-Base interactions energy: -531.081 where: short stacking energy: -252.262 Base-Backbone interact. energy: 0.958 local terms energy: -260.398719 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -76.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -770.498697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.498697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.498697 (E_RNA) where: Base-Base interactions energy: -532.849 where: short stacking energy: -227.464 Base-Backbone interact. energy: -0.473 local terms energy: -237.176471 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -70.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -719.759773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.759773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.759773 (E_RNA) where: Base-Base interactions energy: -496.151 where: short stacking energy: -211.070 Base-Backbone interact. energy: -0.858 local terms energy: -222.750463 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -724.327878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.327878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.327878 (E_RNA) where: Base-Base interactions energy: -478.974 where: short stacking energy: -219.734 Base-Backbone interact. energy: -0.390 local terms energy: -244.964630 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -62.682 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -623.300673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.300673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.300673 (E_RNA) where: Base-Base interactions energy: -423.753 where: short stacking energy: -190.433 Base-Backbone interact. energy: -2.628 local terms energy: -196.919490 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -558.092881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.092881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092881 (E_RNA) where: Base-Base interactions energy: -346.656 where: short stacking energy: -162.669 Base-Backbone interact. energy: -1.507 local terms energy: -209.929912 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -51.410 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -427.475318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.475318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.475318 (E_RNA) where: Base-Base interactions energy: -262.694 where: short stacking energy: -124.919 Base-Backbone interact. energy: -0.654 local terms energy: -164.127321 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -225.081127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.081127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.081127 (E_RNA) where: Base-Base interactions energy: -88.322 where: short stacking energy: -80.637 Base-Backbone interact. energy: -0.684 local terms energy: -136.075506 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -2.277 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: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -206.407059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.407059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.407059 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -70.255 Base-Backbone interact. energy: -0.606 local terms energy: -136.366158 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -3.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -191.964096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.964096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.964096 (E_RNA) where: Base-Base interactions energy: -63.691 where: short stacking energy: -40.750 Base-Backbone interact. energy: -0.718 local terms energy: -127.554387 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: 12.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -801.508850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.508850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.508850 (E_RNA) where: Base-Base interactions energy: -556.227 where: short stacking energy: -258.699 Base-Backbone interact. energy: -0.554 local terms energy: -244.728240 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -79.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -746.682261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.682261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.682261 (E_RNA) where: Base-Base interactions energy: -491.901 where: short stacking energy: -206.895 Base-Backbone interact. energy: -0.559 local terms energy: -254.222727 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -66.407 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -730.547082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.547082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.547082 (E_RNA) where: Base-Base interactions energy: -489.086 where: short stacking energy: -229.037 Base-Backbone interact. energy: -0.350 local terms energy: -241.111421 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -66.921 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: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -675.823474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.823474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.823474 (E_RNA) where: Base-Base interactions energy: -448.526 where: short stacking energy: -206.614 Base-Backbone interact. energy: -1.563 local terms energy: -225.734050 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -63.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -603.324027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.324027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324027 (E_RNA) where: Base-Base interactions energy: -396.984 where: short stacking energy: -174.062 Base-Backbone interact. energy: -1.363 local terms energy: -204.977302 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -584.974916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.974916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.974916 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -195.521 Base-Backbone interact. energy: -0.078 local terms energy: -185.998801 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -425.453180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.453180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.453180 (E_RNA) where: Base-Base interactions energy: -259.315 where: short stacking energy: -117.496 Base-Backbone interact. energy: -1.113 local terms energy: -165.024573 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -21.206 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: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -233.806242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.806242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.806242 (E_RNA) where: Base-Base interactions energy: -100.645 where: short stacking energy: -67.454 Base-Backbone interact. energy: 0.183 local terms energy: -133.344057 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -210.233193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.233193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.233193 (E_RNA) where: Base-Base interactions energy: -68.849 where: short stacking energy: -65.408 Base-Backbone interact. energy: -0.170 local terms energy: -141.213795 where: bonds (distance) C4'-P energy: -42.341 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -215.000898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.000898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.000898 (E_RNA) where: Base-Base interactions energy: -90.867 where: short stacking energy: -70.320 Base-Backbone interact. energy: -0.506 local terms energy: -123.627741 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: 6.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -803.731950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.731950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.731950 (E_RNA) where: Base-Base interactions energy: -546.849 where: short stacking energy: -248.269 Base-Backbone interact. energy: -0.544 local terms energy: -256.339510 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -78.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -751.748532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.748532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.748532 (E_RNA) where: Base-Base interactions energy: -498.716 where: short stacking energy: -233.397 Base-Backbone interact. energy: -0.291 local terms energy: -252.741962 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -72.303 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -741.987629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.987629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.987629 (E_RNA) where: Base-Base interactions energy: -515.115 where: short stacking energy: -227.935 Base-Backbone interact. energy: -2.201 local terms energy: -224.671219 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -654.355857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.355857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.355857 (E_RNA) where: Base-Base interactions energy: -440.808 where: short stacking energy: -190.003 Base-Backbone interact. energy: -0.451 local terms energy: -213.096763 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -594.854446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.854446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.854446 (E_RNA) where: Base-Base interactions energy: -388.005 where: short stacking energy: -177.121 Base-Backbone interact. energy: 2.198 local terms energy: -209.047200 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -49.593 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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -559.903149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.903149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.903149 (E_RNA) where: Base-Base interactions energy: -356.321 where: short stacking energy: -172.620 Base-Backbone interact. energy: 1.516 local terms energy: -205.098394 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -42.797 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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -427.228499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.228499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.228499 (E_RNA) where: Base-Base interactions energy: -269.013 where: short stacking energy: -125.408 Base-Backbone interact. energy: -1.561 local terms energy: -156.654066 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -23.147 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: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -233.623442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.623442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.623442 (E_RNA) where: Base-Base interactions energy: -122.193 where: short stacking energy: -75.878 Base-Backbone interact. energy: -1.229 local terms energy: -110.201065 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: 0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -231.734253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.734253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.734253 (E_RNA) where: Base-Base interactions energy: -88.114 where: short stacking energy: -70.244 Base-Backbone interact. energy: -2.005 local terms energy: -141.614674 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: 4.842 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: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -218.005700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.005700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.005700 (E_RNA) where: Base-Base interactions energy: -89.072 where: short stacking energy: -49.185 Base-Backbone interact. energy: 0.320 local terms energy: -129.254461 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: 4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -809.959397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.959397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.959397 (E_RNA) where: Base-Base interactions energy: -554.569 where: short stacking energy: -254.661 Base-Backbone interact. energy: -0.609 local terms energy: -254.781517 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -77.383 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: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -747.155329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.155329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.155329 (E_RNA) where: Base-Base interactions energy: -500.289 where: short stacking energy: -221.060 Base-Backbone interact. energy: -0.415 local terms energy: -246.451446 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -43.382 flat angles C4'-P-C4' energy: -53.261 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -726.338923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.338923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.338923 (E_RNA) where: Base-Base interactions energy: -495.069 where: short stacking energy: -206.516 Base-Backbone interact. energy: -1.884 local terms energy: -229.386019 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -65.344 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -667.100220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.100220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.100220 (E_RNA) where: Base-Base interactions energy: -448.940 where: short stacking energy: -204.416 Base-Backbone interact. energy: -0.288 local terms energy: -217.872232 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -627.867882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.867882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.867882 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -177.632 Base-Backbone interact. energy: -0.139 local terms energy: -221.181927 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -523.494306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.494306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.494306 (E_RNA) where: Base-Base interactions energy: -339.461 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.407 local terms energy: -183.627171 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -33.608 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: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -480.463700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.463700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.463700 (E_RNA) where: Base-Base interactions energy: -300.092 where: short stacking energy: -141.645 Base-Backbone interact. energy: -2.488 local terms energy: -177.883720 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -243.895704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.895704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.895704 (E_RNA) where: Base-Base interactions energy: -106.353 where: short stacking energy: -85.726 Base-Backbone interact. energy: -0.603 local terms energy: -136.939427 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -212.775961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.775961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.775961 (E_RNA) where: Base-Base interactions energy: -86.775 where: short stacking energy: -84.374 Base-Backbone interact. energy: 1.842 local terms energy: -127.842264 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -16.186 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: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -189.453663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.453663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.453663 (E_RNA) where: Base-Base interactions energy: -63.317 where: short stacking energy: -62.612 Base-Backbone interact. energy: 0.141 local terms energy: -126.276967 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -36.927 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: 5.655 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: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -809.742105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.742105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.742105 (E_RNA) where: Base-Base interactions energy: -549.566 where: short stacking energy: -252.002 Base-Backbone interact. energy: -0.253 local terms energy: -259.922820 where: bonds (distance) C4'-P energy: -50.832 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -79.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -738.483117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.483117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.483117 (E_RNA) where: Base-Base interactions energy: -502.273 where: short stacking energy: -211.465 Base-Backbone interact. energy: -0.175 local terms energy: -236.035849 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -67.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -716.146073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.146073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.146073 (E_RNA) where: Base-Base interactions energy: -480.105 where: short stacking energy: -229.313 Base-Backbone interact. energy: -1.437 local terms energy: -234.604446 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -680.349643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.349643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.349643 (E_RNA) where: Base-Base interactions energy: -449.031 where: short stacking energy: -213.110 Base-Backbone interact. energy: -0.114 local terms energy: -231.204394 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -61.993 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: 373 Temperature: 1.100000 Total energy: -628.853977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.853977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.853977 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -188.082 Base-Backbone interact. energy: -0.949 local terms energy: -214.186749 where: bonds (distance) C4'-P energy: -32.351 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -57.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -552.457006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.457006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.457006 (E_RNA) where: Base-Base interactions energy: -375.074 where: short stacking energy: -176.339 Base-Backbone interact. energy: 1.353 local terms energy: -178.736019 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -468.560130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.560130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.560130 (E_RNA) where: Base-Base interactions energy: -293.143 where: short stacking energy: -130.802 Base-Backbone interact. energy: -0.929 local terms energy: -174.488102 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -245.106849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.106849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.106849 (E_RNA) where: Base-Base interactions energy: -87.894 where: short stacking energy: -84.602 Base-Backbone interact. energy: 0.011 local terms energy: -157.224430 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -6.958 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: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -223.758825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.758825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.758825 (E_RNA) where: Base-Base interactions energy: -93.425 where: short stacking energy: -46.553 Base-Backbone interact. energy: -1.385 local terms energy: -128.948716 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -7.127 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: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -199.604133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.604133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.604133 (E_RNA) where: Base-Base interactions energy: -74.909 where: short stacking energy: -69.969 Base-Backbone interact. energy: 0.998 local terms energy: -125.693173 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: 1.093 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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -762.943230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.943230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.943230 (E_RNA) where: Base-Base interactions energy: -523.127 where: short stacking energy: -218.284 Base-Backbone interact. energy: -0.623 local terms energy: -239.192775 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -66.515 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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -790.076720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.076720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.076720 (E_RNA) where: Base-Base interactions energy: -540.633 where: short stacking energy: -250.978 Base-Backbone interact. energy: -0.587 local terms energy: -248.857491 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -74.864 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -677.909226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.909226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.909226 (E_RNA) where: Base-Base interactions energy: -448.792 where: short stacking energy: -210.601 Base-Backbone interact. energy: -0.038 local terms energy: -229.078948 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -65.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -711.765743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.765743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.765743 (E_RNA) where: Base-Base interactions energy: -480.387 where: short stacking energy: -217.108 Base-Backbone interact. energy: -2.125 local terms energy: -229.253131 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -63.179 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: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -587.311276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311276 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -169.484 Base-Backbone interact. energy: 1.423 local terms energy: -205.423737 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -575.619641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.619641 (E_RNA) where: Base-Base interactions energy: -368.272 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.188 local terms energy: -207.159124 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -51.378 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: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -500.897287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.897287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.897287 (E_RNA) where: Base-Base interactions energy: -330.969 where: short stacking energy: -157.037 Base-Backbone interact. energy: 0.980 local terms energy: -170.907666 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -39.092 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -240.074593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.074593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.074593 (E_RNA) where: Base-Base interactions energy: -99.524 where: short stacking energy: -68.943 Base-Backbone interact. energy: 0.181 local terms energy: -140.732038 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -2.655 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: 374 Temperature: 1.300000 Total energy: -219.054443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.054443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.054443 (E_RNA) where: Base-Base interactions energy: -94.257 where: short stacking energy: -60.916 Base-Backbone interact. energy: 0.121 local terms energy: -124.918712 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: 7.691 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: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -229.626391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.626391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.626391 (E_RNA) where: Base-Base interactions energy: -117.753 where: short stacking energy: -71.825 Base-Backbone interact. energy: -2.213 local terms energy: -109.660357 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: 8.011 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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -781.659335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.659335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.659335 (E_RNA) where: Base-Base interactions energy: -540.854 where: short stacking energy: -223.874 Base-Backbone interact. energy: -1.047 local terms energy: -239.758257 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -38.455 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -785.630429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.630429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.630429 (E_RNA) where: Base-Base interactions energy: -539.174 where: short stacking energy: -234.027 Base-Backbone interact. energy: -0.274 local terms energy: -246.182198 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -78.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -699.882736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.882736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.882736 (E_RNA) where: Base-Base interactions energy: -467.251 where: short stacking energy: -223.242 Base-Backbone interact. energy: -1.358 local terms energy: -231.274172 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -67.062 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -705.855250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.855250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.855250 (E_RNA) where: Base-Base interactions energy: -472.584 where: short stacking energy: -214.277 Base-Backbone interact. energy: -0.946 local terms energy: -232.325979 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -67.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -588.781460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.781460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.781460 (E_RNA) where: Base-Base interactions energy: -395.415 where: short stacking energy: -176.627 Base-Backbone interact. energy: -0.000 local terms energy: -193.366158 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -28.740 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -555.703183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.703183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.703183 (E_RNA) where: Base-Base interactions energy: -359.244 where: short stacking energy: -165.578 Base-Backbone interact. energy: -0.695 local terms energy: -195.763706 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -534.292550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.292550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.292550 (E_RNA) where: Base-Base interactions energy: -346.647 where: short stacking energy: -144.861 Base-Backbone interact. energy: -0.123 local terms energy: -187.522626 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -236.136770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.136770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.136770 (E_RNA) where: Base-Base interactions energy: -85.126 where: short stacking energy: -56.243 Base-Backbone interact. energy: -0.559 local terms energy: -150.451438 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -214.279115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.279115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.279115 (E_RNA) where: Base-Base interactions energy: -74.132 where: short stacking energy: -70.562 Base-Backbone interact. energy: 0.862 local terms energy: -141.009106 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -9.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -203.391155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.391155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.391155 (E_RNA) where: Base-Base interactions energy: -70.783 where: short stacking energy: -64.005 Base-Backbone interact. energy: -0.907 local terms energy: -131.701009 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: 1.800 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -812.669309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.669309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.669309 (E_RNA) where: Base-Base interactions energy: -555.685 where: short stacking energy: -257.455 Base-Backbone interact. energy: -1.232 local terms energy: -255.752272 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -78.014 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: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -759.784614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.784614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.784614 (E_RNA) where: Base-Base interactions energy: -512.119 where: short stacking energy: -206.740 Base-Backbone interact. energy: -1.024 local terms energy: -246.641945 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -72.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -677.724801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.724801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.724801 (E_RNA) where: Base-Base interactions energy: -462.861 where: short stacking energy: -206.401 Base-Backbone interact. energy: -0.295 local terms energy: -214.569267 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -715.356023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.356023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.356023 (E_RNA) where: Base-Base interactions energy: -466.688 where: short stacking energy: -205.450 Base-Backbone interact. energy: -0.722 local terms energy: -247.946308 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -50.832 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -37.419 tors. eta vs tors. theta energy: -67.053 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: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -589.920356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.920356 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -165.741 Base-Backbone interact. energy: -1.209 local terms energy: -199.655604 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -29.333 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -562.068922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.068922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.068922 (E_RNA) where: Base-Base interactions energy: -365.377 where: short stacking energy: -171.216 Base-Backbone interact. energy: -1.950 local terms energy: -194.742171 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -557.334346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.334346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.334346 (E_RNA) where: Base-Base interactions energy: -390.457 where: short stacking energy: -172.554 Base-Backbone interact. energy: -1.673 local terms energy: -165.204595 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -43.674 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -246.052818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.052818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.052818 (E_RNA) where: Base-Base interactions energy: -107.949 where: short stacking energy: -80.471 Base-Backbone interact. energy: 1.391 local terms energy: -139.495469 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -220.304141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.304141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.304141 (E_RNA) where: Base-Base interactions energy: -86.278 where: short stacking energy: -51.618 Base-Backbone interact. energy: -0.690 local terms energy: -133.336476 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -188.312790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.312790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.312790 (E_RNA) where: Base-Base interactions energy: -67.793 where: short stacking energy: -49.716 Base-Backbone interact. energy: -0.566 local terms energy: -119.954346 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: 6.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -795.398414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.398414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.398414 (E_RNA) where: Base-Base interactions energy: -535.642 where: short stacking energy: -238.543 Base-Backbone interact. energy: 0.485 local terms energy: -260.241480 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -78.383 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: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -768.895558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.895558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.895558 (E_RNA) where: Base-Base interactions energy: -526.620 where: short stacking energy: -225.111 Base-Backbone interact. energy: -1.477 local terms energy: -240.798903 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -49.622 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -70.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -690.045826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.045826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.045826 (E_RNA) where: Base-Base interactions energy: -452.844 where: short stacking energy: -216.905 Base-Backbone interact. energy: 1.471 local terms energy: -238.672851 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -64.204 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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -706.505736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.505736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.505736 (E_RNA) where: Base-Base interactions energy: -470.325 where: short stacking energy: -216.885 Base-Backbone interact. energy: -0.311 local terms energy: -235.870331 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -69.514 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: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -636.275533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.275533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.275533 (E_RNA) where: Base-Base interactions energy: -427.572 where: short stacking energy: -205.206 Base-Backbone interact. energy: -0.394 local terms energy: -208.309989 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -61.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -552.028996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.028996 (E_RNA) where: Base-Base interactions energy: -361.548 where: short stacking energy: -162.632 Base-Backbone interact. energy: -1.583 local terms energy: -188.897452 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -551.948869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.948869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.948869 (E_RNA) where: Base-Base interactions energy: -369.548 where: short stacking energy: -153.158 Base-Backbone interact. energy: 0.130 local terms energy: -182.531624 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -218.624295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.624295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.624295 (E_RNA) where: Base-Base interactions energy: -83.816 where: short stacking energy: -79.459 Base-Backbone interact. energy: 1.186 local terms energy: -135.994612 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -20.864 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: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -256.617190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.617190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.617190 (E_RNA) where: Base-Base interactions energy: -107.094 where: short stacking energy: -68.756 Base-Backbone interact. energy: 0.686 local terms energy: -150.208587 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -31.178 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -189.480606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.480606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.480606 (E_RNA) where: Base-Base interactions energy: -76.655 where: short stacking energy: -71.759 Base-Backbone interact. energy: 3.487 local terms energy: -116.312503 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: 2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -803.933618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.933618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.933618 (E_RNA) where: Base-Base interactions energy: -550.127 where: short stacking energy: -249.739 Base-Backbone interact. energy: -0.589 local terms energy: -253.217206 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -76.383 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: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -770.000811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.000811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.000811 (E_RNA) where: Base-Base interactions energy: -529.932 where: short stacking energy: -222.168 Base-Backbone interact. energy: -0.423 local terms energy: -239.645248 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -63.285 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: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -731.580196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.580196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.580196 (E_RNA) where: Base-Base interactions energy: -489.338 where: short stacking energy: -221.001 Base-Backbone interact. energy: -1.046 local terms energy: -241.196335 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -50.588 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -67.278 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: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -674.832363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.832363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.832363 (E_RNA) where: Base-Base interactions energy: -434.645 where: short stacking energy: -192.290 Base-Backbone interact. energy: -1.345 local terms energy: -238.842603 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -66.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -643.181557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.181557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.181557 (E_RNA) where: Base-Base interactions energy: -422.714 where: short stacking energy: -197.251 Base-Backbone interact. energy: -0.248 local terms energy: -220.220104 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -567.965954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.965954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.965954 (E_RNA) where: Base-Base interactions energy: -354.346 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.397 local terms energy: -213.222392 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -510.324357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.324357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.324357 (E_RNA) where: Base-Base interactions energy: -334.910 where: short stacking energy: -136.986 Base-Backbone interact. energy: -2.009 local terms energy: -173.405835 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -29.707 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: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -254.107200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.107200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.107200 (E_RNA) where: Base-Base interactions energy: -122.187 where: short stacking energy: -74.979 Base-Backbone interact. energy: -1.305 local terms energy: -130.615609 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -263.739854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.739854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.739854 (E_RNA) where: Base-Base interactions energy: -136.468 where: short stacking energy: -63.285 Base-Backbone interact. energy: -1.590 local terms energy: -125.681356 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: 1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -197.889797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.889797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.889797 (E_RNA) where: Base-Base interactions energy: -57.817 where: short stacking energy: -52.480 Base-Backbone interact. energy: -1.145 local terms energy: -138.928201 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -806.985886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.985886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.985886 (E_RNA) where: Base-Base interactions energy: -540.703 where: short stacking energy: -264.616 Base-Backbone interact. energy: -0.408 local terms energy: -265.874710 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -81.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -748.217438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.217438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.217438 (E_RNA) where: Base-Base interactions energy: -510.595 where: short stacking energy: -224.862 Base-Backbone interact. energy: -0.935 local terms energy: -236.688253 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -725.444962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.444962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.444962 (E_RNA) where: Base-Base interactions energy: -490.461 where: short stacking energy: -223.784 Base-Backbone interact. energy: -0.270 local terms energy: -234.713572 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -671.350797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.350797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.350797 (E_RNA) where: Base-Base interactions energy: -453.769 where: short stacking energy: -203.661 Base-Backbone interact. energy: -0.066 local terms energy: -217.516531 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -61.961 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: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -671.877449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.877449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.877449 (E_RNA) where: Base-Base interactions energy: -457.336 where: short stacking energy: -201.853 Base-Backbone interact. energy: -0.782 local terms energy: -213.759299 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -59.320 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: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -553.497049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.497049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.497049 (E_RNA) where: Base-Base interactions energy: -367.732 where: short stacking energy: -168.849 Base-Backbone interact. energy: 0.023 local terms energy: -185.788448 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -42.020 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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -527.605985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.605985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.605985 (E_RNA) where: Base-Base interactions energy: -336.247 where: short stacking energy: -157.634 Base-Backbone interact. energy: -0.493 local terms energy: -190.865986 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -259.029174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.029174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.029174 (E_RNA) where: Base-Base interactions energy: -112.318 where: short stacking energy: -64.380 Base-Backbone interact. energy: -2.573 local terms energy: -144.138498 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: 4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -202.980518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.980518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.980518 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -67.888 Base-Backbone interact. energy: 2.268 local terms energy: -134.711756 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: 3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -181.317904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.317904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.317904 (E_RNA) where: Base-Base interactions energy: -58.714 where: short stacking energy: -45.006 Base-Backbone interact. energy: -0.829 local terms energy: -121.774913 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: 3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -770.386076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.386076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.386076 (E_RNA) where: Base-Base interactions energy: -527.263 where: short stacking energy: -226.545 Base-Backbone interact. energy: -0.593 local terms energy: -242.530067 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -68.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -774.772791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.772791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.772791 (E_RNA) where: Base-Base interactions energy: -530.056 where: short stacking energy: -239.749 Base-Backbone interact. energy: 4.346 local terms energy: -249.062820 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -50.203 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -79.295 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: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -743.101790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.101790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.101790 (E_RNA) where: Base-Base interactions energy: -495.111 where: short stacking energy: -232.842 Base-Backbone interact. energy: -0.731 local terms energy: -247.259295 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -656.676978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.676978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.676978 (E_RNA) where: Base-Base interactions energy: -435.572 where: short stacking energy: -200.488 Base-Backbone interact. energy: 0.445 local terms energy: -221.550086 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -62.659 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: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -672.685210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.685210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.685210 (E_RNA) where: Base-Base interactions energy: -451.829 where: short stacking energy: -203.641 Base-Backbone interact. energy: -1.148 local terms energy: -219.708171 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -565.932730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.932730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.932730 (E_RNA) where: Base-Base interactions energy: -381.801 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.475 local terms energy: -183.656773 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -514.779666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.779666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.779666 (E_RNA) where: Base-Base interactions energy: -326.083 where: short stacking energy: -148.421 Base-Backbone interact. energy: 4.797 local terms energy: -193.493521 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -38.438 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: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -216.405881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.405881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.405881 (E_RNA) where: Base-Base interactions energy: -82.551 where: short stacking energy: -66.445 Base-Backbone interact. energy: -0.776 local terms energy: -133.078422 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -19.628 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: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -224.253715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.253715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.253715 (E_RNA) where: Base-Base interactions energy: -85.228 where: short stacking energy: -66.659 Base-Backbone interact. energy: -0.426 local terms energy: -138.599478 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -3.279 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: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -211.220789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.220789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.220789 (E_RNA) where: Base-Base interactions energy: -78.522 where: short stacking energy: -69.897 Base-Backbone interact. energy: 0.806 local terms energy: -133.504495 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: 9.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -748.177460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.177460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.177460 (E_RNA) where: Base-Base interactions energy: -512.395 where: short stacking energy: -222.129 Base-Backbone interact. energy: -0.386 local terms energy: -235.396496 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -66.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -779.525677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.525677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.525677 (E_RNA) where: Base-Base interactions energy: -536.878 where: short stacking energy: -243.089 Base-Backbone interact. energy: -0.500 local terms energy: -242.147998 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -77.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -718.983460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.983460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.983460 (E_RNA) where: Base-Base interactions energy: -499.787 where: short stacking energy: -231.661 Base-Backbone interact. energy: 1.063 local terms energy: -220.259499 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -68.214 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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -645.698680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.698680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.698680 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -201.217 Base-Backbone interact. energy: -0.921 local terms energy: -217.070793 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -57.193 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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -681.186705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.186705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.186705 (E_RNA) where: Base-Base interactions energy: -455.426 where: short stacking energy: -210.800 Base-Backbone interact. energy: -0.249 local terms energy: -225.511108 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -63.387 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: 381 Temperature: 1.150000 Total energy: -580.809537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.809537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.809537 (E_RNA) where: Base-Base interactions energy: -374.250 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.134 local terms energy: -206.424917 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -533.586871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.586871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.586871 (E_RNA) where: Base-Base interactions energy: -341.077 where: short stacking energy: -145.455 Base-Backbone interact. energy: 2.537 local terms energy: -195.047639 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -243.969883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.969883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.969883 (E_RNA) where: Base-Base interactions energy: -98.571 where: short stacking energy: -62.361 Base-Backbone interact. energy: 0.216 local terms energy: -145.614582 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -8.860 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -216.272408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.272408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.272408 (E_RNA) where: Base-Base interactions energy: -71.611 where: short stacking energy: -72.120 Base-Backbone interact. energy: -0.563 local terms energy: -144.098030 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -193.230210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.230210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.230210 (E_RNA) where: Base-Base interactions energy: -85.619 where: short stacking energy: -73.551 Base-Backbone interact. energy: 0.011 local terms energy: -107.622210 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -7.914 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: 2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -791.833244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.833244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.833244 (E_RNA) where: Base-Base interactions energy: -535.834 where: short stacking energy: -238.016 Base-Backbone interact. energy: -1.374 local terms energy: -254.625215 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -36.807 tors. eta vs tors. theta energy: -74.854 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: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -756.063207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.063207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.063207 (E_RNA) where: Base-Base interactions energy: -513.678 where: short stacking energy: -220.015 Base-Backbone interact. energy: -0.212 local terms energy: -242.173227 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -68.277 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: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -712.744696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.744696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.744696 (E_RNA) where: Base-Base interactions energy: -481.542 where: short stacking energy: -222.976 Base-Backbone interact. energy: -0.760 local terms energy: -230.442578 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -71.489 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: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -671.394446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.394446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.394446 (E_RNA) where: Base-Base interactions energy: -453.809 where: short stacking energy: -210.563 Base-Backbone interact. energy: -1.413 local terms energy: -216.172520 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -59.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -634.438312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.438312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.438312 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -201.933 Base-Backbone interact. energy: 0.496 local terms energy: -204.940343 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -49.416 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -556.527229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.527229 (E_RNA) where: Base-Base interactions energy: -346.971 where: short stacking energy: -170.037 Base-Backbone interact. energy: -1.394 local terms energy: -208.162661 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -46.163 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: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -514.890453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.890453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.890453 (E_RNA) where: Base-Base interactions energy: -359.641 where: short stacking energy: -153.894 Base-Backbone interact. energy: 0.472 local terms energy: -155.721639 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -34.825 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: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -211.448831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.448831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.448831 (E_RNA) where: Base-Base interactions energy: -75.940 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.253 local terms energy: -135.256498 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -4.526 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: 382 Temperature: 1.300000 Total energy: -216.591851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.591851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.591851 (E_RNA) where: Base-Base interactions energy: -80.261 where: short stacking energy: -80.261 Base-Backbone interact. energy: -0.666 local terms energy: -135.665062 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: 2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -198.697639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.697639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.697639 (E_RNA) where: Base-Base interactions energy: -67.557 where: short stacking energy: -65.015 Base-Backbone interact. energy: -0.248 local terms energy: -130.892118 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: 8.140 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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -809.970509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.970509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.970509 (E_RNA) where: Base-Base interactions energy: -558.245 where: short stacking energy: -254.495 Base-Backbone interact. energy: -1.054 local terms energy: -250.670715 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -82.005 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: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -744.016844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.016844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.016844 (E_RNA) where: Base-Base interactions energy: -496.211 where: short stacking energy: -211.762 Base-Backbone interact. energy: -2.338 local terms energy: -245.467414 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -66.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -731.528762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.528762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.528762 (E_RNA) where: Base-Base interactions energy: -503.561 where: short stacking energy: -221.048 Base-Backbone interact. energy: 0.311 local terms energy: -228.279009 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -66.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -632.755267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.755267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.755267 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -189.357 Base-Backbone interact. energy: -0.217 local terms energy: -209.087359 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -58.036 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -627.991332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.991332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.991332 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -184.286 Base-Backbone interact. energy: -0.340 local terms energy: -206.474230 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -59.810 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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -515.488257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.488257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.488257 (E_RNA) where: Base-Base interactions energy: -333.885 where: short stacking energy: -148.033 Base-Backbone interact. energy: -1.407 local terms energy: -180.196560 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -31.106 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: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -469.335084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.335084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.335084 (E_RNA) where: Base-Base interactions energy: -301.762 where: short stacking energy: -145.303 Base-Backbone interact. energy: 1.303 local terms energy: -168.875406 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -236.852761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.852761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.852761 (E_RNA) where: Base-Base interactions energy: -86.100 where: short stacking energy: -63.005 Base-Backbone interact. energy: 5.358 local terms energy: -156.110982 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -0.029 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: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -211.193882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.193882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.193882 (E_RNA) where: Base-Base interactions energy: -62.200 where: short stacking energy: -51.568 Base-Backbone interact. energy: 1.784 local terms energy: -150.777813 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -25.564 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: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -202.847833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.847833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.847833 (E_RNA) where: Base-Base interactions energy: -77.194 where: short stacking energy: -69.079 Base-Backbone interact. energy: -0.006 local terms energy: -125.647879 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -24.493 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: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -802.539257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.539257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.539257 (E_RNA) where: Base-Base interactions energy: -541.207 where: short stacking energy: -239.171 Base-Backbone interact. energy: -1.790 local terms energy: -259.542276 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -78.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -722.748946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.748946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.748946 (E_RNA) where: Base-Base interactions energy: -487.489 where: short stacking energy: -206.932 Base-Backbone interact. energy: -0.598 local terms energy: -234.661094 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -735.422383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.422383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.422383 (E_RNA) where: Base-Base interactions energy: -493.955 where: short stacking energy: -231.156 Base-Backbone interact. energy: -0.397 local terms energy: -241.070839 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -67.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -697.987347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.987347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.987347 (E_RNA) where: Base-Base interactions energy: -470.761 where: short stacking energy: -222.837 Base-Backbone interact. energy: -0.042 local terms energy: -227.184268 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -65.366 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: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -637.535888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.535888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.535888 (E_RNA) where: Base-Base interactions energy: -436.627 where: short stacking energy: -192.616 Base-Backbone interact. energy: -0.574 local terms energy: -200.334789 where: bonds (distance) C4'-P energy: -43.855 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -535.689919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.689919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.689919 (E_RNA) where: Base-Base interactions energy: -345.033 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.804 local terms energy: -189.852803 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -37.470 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -467.031738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.031738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.031738 (E_RNA) where: Base-Base interactions energy: -295.335 where: short stacking energy: -124.281 Base-Backbone interact. energy: -1.147 local terms energy: -170.549939 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -30.170 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: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -225.472743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.472743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.472743 (E_RNA) where: Base-Base interactions energy: -78.226 where: short stacking energy: -65.628 Base-Backbone interact. energy: 1.423 local terms energy: -148.669908 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: 2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -217.342847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.342847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.342847 (E_RNA) where: Base-Base interactions energy: -80.963 where: short stacking energy: -71.665 Base-Backbone interact. energy: -0.218 local terms energy: -136.162121 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -2.958 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: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -183.263102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.263102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.263102 (E_RNA) where: Base-Base interactions energy: -74.049 where: short stacking energy: -53.682 Base-Backbone interact. energy: -0.680 local terms energy: -108.533785 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: 9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -794.818809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.818809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.818809 (E_RNA) where: Base-Base interactions energy: -523.245 where: short stacking energy: -236.185 Base-Backbone interact. energy: -1.448 local terms energy: -270.125197 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -79.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -769.105405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.105405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.105405 (E_RNA) where: Base-Base interactions energy: -521.601 where: short stacking energy: -227.887 Base-Backbone interact. energy: 0.427 local terms energy: -247.931491 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -72.579 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: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -728.618938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.618938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.618938 (E_RNA) where: Base-Base interactions energy: -487.442 where: short stacking energy: -225.738 Base-Backbone interact. energy: -1.204 local terms energy: -239.972425 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -69.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -647.714164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.714164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.714164 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -191.654 Base-Backbone interact. energy: -0.928 local terms energy: -211.413841 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -664.414497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.414497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.414497 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -196.488 Base-Backbone interact. energy: 0.161 local terms energy: -224.001578 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -47.292 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -64.714 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: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -577.321159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.321159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.321159 (E_RNA) where: Base-Base interactions energy: -369.929 where: short stacking energy: -159.662 Base-Backbone interact. energy: -1.269 local terms energy: -206.123002 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -42.293 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: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -469.286846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.286846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.286846 (E_RNA) where: Base-Base interactions energy: -303.489 where: short stacking energy: -136.773 Base-Backbone interact. energy: -0.281 local terms energy: -165.517028 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -228.597544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.597544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.597544 (E_RNA) where: Base-Base interactions energy: -100.568 where: short stacking energy: -79.657 Base-Backbone interact. energy: -0.808 local terms energy: -127.221661 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -204.885722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.885722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.885722 (E_RNA) where: Base-Base interactions energy: -72.168 where: short stacking energy: -60.867 Base-Backbone interact. energy: -0.727 local terms energy: -131.991058 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: 3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -204.386187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.386187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.386187 (E_RNA) where: Base-Base interactions energy: -70.669 where: short stacking energy: -60.997 Base-Backbone interact. energy: -1.299 local terms energy: -132.418419 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: 0.674 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: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -807.022672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.022672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.022672 (E_RNA) where: Base-Base interactions energy: -547.210 where: short stacking energy: -253.664 Base-Backbone interact. energy: -0.425 local terms energy: -259.387471 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -84.665 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: 386 Temperature: 0.950000 Total energy: -772.501564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.501564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.501564 (E_RNA) where: Base-Base interactions energy: -514.357 where: short stacking energy: -223.334 Base-Backbone interact. energy: -0.419 local terms energy: -257.726209 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -70.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -726.123868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.123868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.123868 (E_RNA) where: Base-Base interactions energy: -476.445 where: short stacking energy: -219.433 Base-Backbone interact. energy: -0.410 local terms energy: -249.268533 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -67.918 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -665.437261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.437261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.437261 (E_RNA) where: Base-Base interactions energy: -433.490 where: short stacking energy: -205.704 Base-Backbone interact. energy: -1.247 local terms energy: -230.699352 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -636.837599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.837599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.837599 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -177.694 Base-Backbone interact. energy: -1.635 local terms energy: -224.473526 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -55.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -639.815967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.815967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.815967 (E_RNA) where: Base-Base interactions energy: -419.464 where: short stacking energy: -185.180 Base-Backbone interact. energy: -0.537 local terms energy: -219.815424 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -59.377 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: 386 Temperature: 1.200000 Total energy: -503.093799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.093799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.093799 (E_RNA) where: Base-Base interactions energy: -321.302 where: short stacking energy: -144.571 Base-Backbone interact. energy: 0.579 local terms energy: -182.371056 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -37.565 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: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -231.304858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.304858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.304858 (E_RNA) where: Base-Base interactions energy: -92.039 where: short stacking energy: -82.430 Base-Backbone interact. energy: -2.053 local terms energy: -137.213530 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -205.736984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.736984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.736984 (E_RNA) where: Base-Base interactions energy: -73.423 where: short stacking energy: -65.334 Base-Backbone interact. energy: -0.690 local terms energy: -131.623583 where: bonds (distance) C4'-P energy: -35.349 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -217.066858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.066858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.066858 (E_RNA) where: Base-Base interactions energy: -82.788 where: short stacking energy: -50.902 Base-Backbone interact. energy: -1.145 local terms energy: -133.134156 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: 3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -797.927374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.927374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.927374 (E_RNA) where: Base-Base interactions energy: -544.976 where: short stacking energy: -250.949 Base-Backbone interact. energy: 0.693 local terms energy: -253.644400 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -58.250 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -78.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -753.398110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.398110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.398110 (E_RNA) where: Base-Base interactions energy: -507.911 where: short stacking energy: -223.592 Base-Backbone interact. energy: -0.358 local terms energy: -245.128625 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -68.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -724.117691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.117691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.117691 (E_RNA) where: Base-Base interactions energy: -486.295 where: short stacking energy: -245.251 Base-Backbone interact. energy: -0.203 local terms energy: -237.619670 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -72.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -657.558093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.558093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.558093 (E_RNA) where: Base-Base interactions energy: -429.837 where: short stacking energy: -200.799 Base-Backbone interact. energy: 0.170 local terms energy: -227.890309 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -54.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -635.440719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.440719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.440719 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -195.930 Base-Backbone interact. energy: -0.195 local terms energy: -219.334123 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -47.241 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -620.166592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.166592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.166592 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -184.051 Base-Backbone interact. energy: -0.699 local terms energy: -198.547755 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -515.611086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.611086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.611086 (E_RNA) where: Base-Base interactions energy: -328.036 where: short stacking energy: -150.936 Base-Backbone interact. energy: 0.436 local terms energy: -188.011437 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -214.566258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.566258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.566258 (E_RNA) where: Base-Base interactions energy: -75.047 where: short stacking energy: -61.764 Base-Backbone interact. energy: -0.726 local terms energy: -138.793746 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -214.429203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.429203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.429203 (E_RNA) where: Base-Base interactions energy: -79.231 where: short stacking energy: -58.452 Base-Backbone interact. energy: -0.750 local terms energy: -134.448725 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -189.946328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.946328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.946328 (E_RNA) where: Base-Base interactions energy: -77.506 where: short stacking energy: -44.744 Base-Backbone interact. energy: -0.032 local terms energy: -112.408297 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: 8.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -794.787973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.787973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.787973 (E_RNA) where: Base-Base interactions energy: -536.960 where: short stacking energy: -235.474 Base-Backbone interact. energy: -0.286 local terms energy: -257.542098 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -73.371 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -762.995516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.995516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.995516 (E_RNA) where: Base-Base interactions energy: -518.043 where: short stacking energy: -224.884 Base-Backbone interact. energy: -1.479 local terms energy: -243.474007 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -72.410 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: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -737.655304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.655304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.655304 (E_RNA) where: Base-Base interactions energy: -493.224 where: short stacking energy: -235.256 Base-Backbone interact. energy: 0.699 local terms energy: -245.129920 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -70.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -629.040293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.040293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.040293 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -176.924 Base-Backbone interact. energy: -0.081 local terms energy: -202.284140 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -45.251 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -41.874 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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -621.214595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.214595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.214595 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -176.662 Base-Backbone interact. energy: 0.975 local terms energy: -204.999726 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -573.634807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.634807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634807 (E_RNA) where: Base-Base interactions energy: -375.544 where: short stacking energy: -167.102 Base-Backbone interact. energy: 2.125 local terms energy: -200.215674 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -531.907248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.907248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.907248 (E_RNA) where: Base-Base interactions energy: -339.090 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.397 local terms energy: -192.421126 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -48.088 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: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -220.500644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.500644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.500644 (E_RNA) where: Base-Base interactions energy: -68.948 where: short stacking energy: -64.659 Base-Backbone interact. energy: -0.326 local terms energy: -151.226170 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -220.647987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.647987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.647987 (E_RNA) where: Base-Base interactions energy: -93.760 where: short stacking energy: -54.393 Base-Backbone interact. energy: 0.554 local terms energy: -127.442077 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: 16.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -223.278302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.278302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.278302 (E_RNA) where: Base-Base interactions energy: -98.421 where: short stacking energy: -64.601 Base-Backbone interact. energy: 1.392 local terms energy: -126.248730 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: 6.760 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: 389 Temperature: 0.900000 Total energy: -797.316708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.316708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.316708 (E_RNA) where: Base-Base interactions energy: -540.576 where: short stacking energy: -253.197 Base-Backbone interact. energy: -0.477 local terms energy: -256.263910 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -80.323 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: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -732.880119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.880119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.880119 (E_RNA) where: Base-Base interactions energy: -485.984 where: short stacking energy: -228.745 Base-Backbone interact. energy: -0.383 local terms energy: -246.512978 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -51.677 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -67.704 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -733.731137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.731137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.731137 (E_RNA) where: Base-Base interactions energy: -510.091 where: short stacking energy: -218.418 Base-Backbone interact. energy: 0.136 local terms energy: -223.775644 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -63.022 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: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -671.730988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.730988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.730988 (E_RNA) where: Base-Base interactions energy: -455.510 where: short stacking energy: -196.855 Base-Backbone interact. energy: -1.623 local terms energy: -214.598207 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -621.361133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.361133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.361133 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -191.480 Base-Backbone interact. energy: 0.423 local terms energy: -218.079213 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -55.158 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: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -560.463095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.463095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.463095 (E_RNA) where: Base-Base interactions energy: -371.912 where: short stacking energy: -143.327 Base-Backbone interact. energy: -0.331 local terms energy: -188.220878 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -22.343 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: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -492.427251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.427251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.427251 (E_RNA) where: Base-Base interactions energy: -322.094 where: short stacking energy: -142.750 Base-Backbone interact. energy: 2.057 local terms energy: -172.390924 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -258.521120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.521120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.521120 (E_RNA) where: Base-Base interactions energy: -113.168 where: short stacking energy: -71.595 Base-Backbone interact. energy: -0.763 local terms energy: -144.589708 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -211.869210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.869210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.869210 (E_RNA) where: Base-Base interactions energy: -67.885 where: short stacking energy: -62.732 Base-Backbone interact. energy: -0.600 local terms energy: -143.384630 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -8.594 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: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -218.422236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.422236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.422236 (E_RNA) where: Base-Base interactions energy: -87.113 where: short stacking energy: -68.089 Base-Backbone interact. energy: -1.160 local terms energy: -130.149323 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: 1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -800.566604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.566604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.566604 (E_RNA) where: Base-Base interactions energy: -549.709 where: short stacking energy: -241.078 Base-Backbone interact. energy: 0.895 local terms energy: -251.752433 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -741.890235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.890235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.890235 (E_RNA) where: Base-Base interactions energy: -488.947 where: short stacking energy: -227.171 Base-Backbone interact. energy: 0.768 local terms energy: -253.710595 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -65.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -757.109662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.109662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.109662 (E_RNA) where: Base-Base interactions energy: -512.272 where: short stacking energy: -219.810 Base-Backbone interact. energy: -2.582 local terms energy: -242.255750 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -73.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -667.810977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.810977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.810977 (E_RNA) where: Base-Base interactions energy: -455.936 where: short stacking energy: -199.802 Base-Backbone interact. energy: -0.574 local terms energy: -211.301170 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -54.058 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -587.083944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.083944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.083944 (E_RNA) where: Base-Base interactions energy: -369.548 where: short stacking energy: -162.226 Base-Backbone interact. energy: -1.437 local terms energy: -216.098436 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -52.128 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -613.660163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.660163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.660163 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -183.494 Base-Backbone interact. energy: -0.227 local terms energy: -192.455343 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -57.892 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: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -478.077068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.077068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.077068 (E_RNA) where: Base-Base interactions energy: -300.951 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.950 local terms energy: -176.176016 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -285.059306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.059306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.059306 (E_RNA) where: Base-Base interactions energy: -131.682 where: short stacking energy: -80.922 Base-Backbone interact. energy: 0.686 local terms energy: -154.063315 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -222.931691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.931691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.931691 (E_RNA) where: Base-Base interactions energy: -81.597 where: short stacking energy: -71.586 Base-Backbone interact. energy: -0.416 local terms energy: -140.918778 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -195.946180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.946180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.946180 (E_RNA) where: Base-Base interactions energy: -68.868 where: short stacking energy: -65.081 Base-Backbone interact. energy: -1.063 local terms energy: -126.015172 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: 0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -806.321087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.321087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.321087 (E_RNA) where: Base-Base interactions energy: -546.208 where: short stacking energy: -243.691 Base-Backbone interact. energy: 0.016 local terms energy: -260.129822 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -74.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -767.333286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.333286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.333286 (E_RNA) where: Base-Base interactions energy: -524.102 where: short stacking energy: -222.701 Base-Backbone interact. energy: -0.552 local terms energy: -242.679446 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -73.199 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -719.957499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.957499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.957499 (E_RNA) where: Base-Base interactions energy: -485.693 where: short stacking energy: -224.007 Base-Backbone interact. energy: -0.235 local terms energy: -234.029655 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -67.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -667.686715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.686715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.686715 (E_RNA) where: Base-Base interactions energy: -448.820 where: short stacking energy: -200.675 Base-Backbone interact. energy: -0.784 local terms energy: -218.083204 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -57.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -585.173603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.173603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173603 (E_RNA) where: Base-Base interactions energy: -386.474 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.804 local terms energy: -197.895682 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -480.990719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.990719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.990719 (E_RNA) where: Base-Base interactions energy: -309.322 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.325 local terms energy: -171.344471 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -36.033 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: 391 Temperature: 1.200000 Total energy: -571.271952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.271952 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.829 local terms energy: -189.113647 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.921 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: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -236.124481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.124481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.124481 (E_RNA) where: Base-Base interactions energy: -86.650 where: short stacking energy: -75.165 Base-Backbone interact. energy: -0.183 local terms energy: -149.291456 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -262.803211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.803211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.803211 (E_RNA) where: Base-Base interactions energy: -132.157 where: short stacking energy: -61.984 Base-Backbone interact. energy: -0.610 local terms energy: -130.036620 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -19.487 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: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -234.900522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.900522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.900522 (E_RNA) where: Base-Base interactions energy: -102.467 where: short stacking energy: -62.186 Base-Backbone interact. energy: -0.305 local terms energy: -132.128053 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -4.010 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: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -792.205604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.205604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.205604 (E_RNA) where: Base-Base interactions energy: -542.463 where: short stacking energy: -244.778 Base-Backbone interact. energy: -0.597 local terms energy: -249.145236 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -73.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -754.582173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.582173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.582173 (E_RNA) where: Base-Base interactions energy: -524.914 where: short stacking energy: -231.905 Base-Backbone interact. energy: -0.653 local terms energy: -229.015379 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -703.684926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.684926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.684926 (E_RNA) where: Base-Base interactions energy: -479.109 where: short stacking energy: -224.650 Base-Backbone interact. energy: -0.606 local terms energy: -223.970308 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -62.893 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -686.754237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.754237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.754237 (E_RNA) where: Base-Base interactions energy: -453.975 where: short stacking energy: -204.403 Base-Backbone interact. energy: -1.064 local terms energy: -231.715844 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -63.305 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: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -615.864527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.864527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.864527 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -183.650 Base-Backbone interact. energy: -0.817 local terms energy: -219.780850 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -52.212 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: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -548.289563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.289563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.289563 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -146.082 Base-Backbone interact. energy: -1.380 local terms energy: -175.605540 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -33.190 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: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -588.985880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.985880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.985880 (E_RNA) where: Base-Base interactions energy: -386.594 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.367 local terms energy: -202.025484 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -274.019773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.019773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.019773 (E_RNA) where: Base-Base interactions energy: -121.053 where: short stacking energy: -74.195 Base-Backbone interact. energy: 0.320 local terms energy: -153.287057 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -200.692873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.692873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.692873 (E_RNA) where: Base-Base interactions energy: -76.758 where: short stacking energy: -61.153 Base-Backbone interact. energy: -0.987 local terms energy: -122.947659 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: 9.251 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: 392 Temperature: 1.350000 Total energy: -223.635198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.635198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.635198 (E_RNA) where: Base-Base interactions energy: -117.701 where: short stacking energy: -76.818 Base-Backbone interact. energy: 0.633 local terms energy: -106.567674 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: 1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -802.546866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.546866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.546866 (E_RNA) where: Base-Base interactions energy: -544.787 where: short stacking energy: -251.813 Base-Backbone interact. energy: -0.845 local terms energy: -256.914446 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -77.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -753.967992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.967992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.967992 (E_RNA) where: Base-Base interactions energy: -517.737 where: short stacking energy: -228.418 Base-Backbone interact. energy: -0.588 local terms energy: -235.643315 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -62.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -717.781712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.781712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.781712 (E_RNA) where: Base-Base interactions energy: -488.217 where: short stacking energy: -226.125 Base-Backbone interact. energy: -0.335 local terms energy: -229.229200 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -51.611 flat angles C4'-P-C4' energy: -41.862 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -62.555 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -687.554595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.554595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.554595 (E_RNA) where: Base-Base interactions energy: -466.852 where: short stacking energy: -215.263 Base-Backbone interact. energy: 0.620 local terms energy: -221.322335 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -55.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -640.444759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.444759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.444759 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -212.308 Base-Backbone interact. energy: -0.259 local terms energy: -215.952144 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -615.723412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.723412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.723412 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -179.759 Base-Backbone interact. energy: 2.103 local terms energy: -193.291902 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -531.081058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.081058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.081058 (E_RNA) where: Base-Base interactions energy: -344.081 where: short stacking energy: -144.207 Base-Backbone interact. energy: -1.164 local terms energy: -185.836008 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -37.185 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: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -227.053466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.053466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.053466 (E_RNA) where: Base-Base interactions energy: -82.992 where: short stacking energy: -67.086 Base-Backbone interact. energy: -0.321 local terms energy: -143.740302 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -216.306132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.306132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.306132 (E_RNA) where: Base-Base interactions energy: -78.658 where: short stacking energy: -73.586 Base-Backbone interact. energy: -0.407 local terms energy: -137.240219 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -198.749362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.749362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.749362 (E_RNA) where: Base-Base interactions energy: -73.614 where: short stacking energy: -68.539 Base-Backbone interact. energy: 5.715 local terms energy: -130.849650 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -807.839851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.839851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.839851 (E_RNA) where: Base-Base interactions energy: -548.841 where: short stacking energy: -251.546 Base-Backbone interact. energy: -0.213 local terms energy: -258.785995 where: bonds (distance) C4'-P energy: -46.350 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -49.880 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -81.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -765.071624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.071624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.071624 (E_RNA) where: Base-Base interactions energy: -524.853 where: short stacking energy: -223.875 Base-Backbone interact. energy: -1.391 local terms energy: -238.827623 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -67.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -713.270262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.270262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.270262 (E_RNA) where: Base-Base interactions energy: -471.623 where: short stacking energy: -215.499 Base-Backbone interact. energy: -1.133 local terms energy: -240.513671 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -60.497 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -685.939793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.939793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.939793 (E_RNA) where: Base-Base interactions energy: -462.410 where: short stacking energy: -205.706 Base-Backbone interact. energy: 3.123 local terms energy: -226.652350 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -632.817398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.817398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.817398 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -199.175 Base-Backbone interact. energy: 0.693 local terms energy: -205.921605 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -57.535 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -607.017408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.017408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.017408 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -177.001 Base-Backbone interact. energy: -0.550 local terms energy: -195.627154 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -37.457 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -491.225386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.225386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.225386 (E_RNA) where: Base-Base interactions energy: -306.668 where: short stacking energy: -149.139 Base-Backbone interact. energy: 0.439 local terms energy: -184.996720 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -48.296 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -31.815 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: 394 Temperature: 1.250000 Total energy: -234.383964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.383964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.383964 (E_RNA) where: Base-Base interactions energy: -87.707 where: short stacking energy: -70.635 Base-Backbone interact. energy: 2.458 local terms energy: -149.134857 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -227.320654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.320654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.320654 (E_RNA) where: Base-Base interactions energy: -100.208 where: short stacking energy: -74.085 Base-Backbone interact. energy: -0.972 local terms energy: -126.141027 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -187.951980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.951980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.951980 (E_RNA) where: Base-Base interactions energy: -62.671 where: short stacking energy: -55.031 Base-Backbone interact. energy: -0.443 local terms energy: -124.838003 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -43.494 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: 8.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -803.564496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.564496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.564496 (E_RNA) where: Base-Base interactions energy: -550.173 where: short stacking energy: -251.707 Base-Backbone interact. energy: -0.709 local terms energy: -252.682453 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -78.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -753.460971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.460971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.460971 (E_RNA) where: Base-Base interactions energy: -514.194 where: short stacking energy: -232.934 Base-Backbone interact. energy: -0.206 local terms energy: -239.060346 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -73.132 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: 3 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -700.530393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.530393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.530393 (E_RNA) where: Base-Base interactions energy: -488.394 where: short stacking energy: -212.394 Base-Backbone interact. energy: 1.540 local terms energy: -213.675869 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -671.970929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.970929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.970929 (E_RNA) where: Base-Base interactions energy: -459.189 where: short stacking energy: -216.477 Base-Backbone interact. energy: -0.912 local terms energy: -211.870590 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -61.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -636.549026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.549026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.549026 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -183.359 Base-Backbone interact. energy: -0.735 local terms energy: -210.999037 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -57.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -624.310577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.310577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.310577 (E_RNA) where: Base-Base interactions energy: -421.906 where: short stacking energy: -175.171 Base-Backbone interact. energy: -0.339 local terms energy: -202.065532 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -45.792 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -55.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -488.544765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.544765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.544765 (E_RNA) where: Base-Base interactions energy: -309.138 where: short stacking energy: -125.045 Base-Backbone interact. energy: -0.369 local terms energy: -179.038456 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -223.311347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.311347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.311347 (E_RNA) where: Base-Base interactions energy: -80.229 where: short stacking energy: -58.929 Base-Backbone interact. energy: -0.188 local terms energy: -142.893933 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -29.443 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -210.221820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.221820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.221820 (E_RNA) where: Base-Base interactions energy: -63.587 where: short stacking energy: -48.694 Base-Backbone interact. energy: -2.674 local terms energy: -143.960966 where: bonds (distance) C4'-P energy: -48.013 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: 2.129 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: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -208.200446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.200446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.200446 (E_RNA) where: Base-Base interactions energy: -87.714 where: short stacking energy: -57.660 Base-Backbone interact. energy: -0.006 local terms energy: -120.480670 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: 9.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -814.141762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.141762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.141762 (E_RNA) where: Base-Base interactions energy: -542.537 where: short stacking energy: -245.134 Base-Backbone interact. energy: 0.271 local terms energy: -271.875984 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -56.872 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -81.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -763.282391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.282391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.282391 (E_RNA) where: Base-Base interactions energy: -511.898 where: short stacking energy: -215.754 Base-Backbone interact. energy: 0.912 local terms energy: -252.297203 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -729.490364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.490364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.490364 (E_RNA) where: Base-Base interactions energy: -487.464 where: short stacking energy: -227.387 Base-Backbone interact. energy: -1.167 local terms energy: -240.859233 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -70.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -669.178490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.178490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.178490 (E_RNA) where: Base-Base interactions energy: -446.654 where: short stacking energy: -196.310 Base-Backbone interact. energy: -1.704 local terms energy: -220.820389 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -61.097 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: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -669.676466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.676466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.676466 (E_RNA) where: Base-Base interactions energy: -451.883 where: short stacking energy: -198.556 Base-Backbone interact. energy: -1.418 local terms energy: -216.375152 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -604.535902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.535902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535902 (E_RNA) where: Base-Base interactions energy: -400.031 where: short stacking energy: -171.014 Base-Backbone interact. energy: -1.297 local terms energy: -203.207800 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -477.593937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.593937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.593937 (E_RNA) where: Base-Base interactions energy: -302.705 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.317 local terms energy: -174.572696 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -283.243527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.243527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.243527 (E_RNA) where: Base-Base interactions energy: -130.023 where: short stacking energy: -76.245 Base-Backbone interact. energy: 0.048 local terms energy: -153.268219 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -16.790 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: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -229.657325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.657325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.657325 (E_RNA) where: Base-Base interactions energy: -95.681 where: short stacking energy: -73.636 Base-Backbone interact. energy: -1.010 local terms energy: -132.966388 where: bonds (distance) C4'-P energy: -36.995 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -10.427 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: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -201.667540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.667540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.667540 (E_RNA) where: Base-Base interactions energy: -68.927 where: short stacking energy: -68.870 Base-Backbone interact. energy: -0.229 local terms energy: -132.511390 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: 6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -803.892159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.892159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.892159 (E_RNA) where: Base-Base interactions energy: -552.172 where: short stacking energy: -253.401 Base-Backbone interact. energy: -0.480 local terms energy: -251.239552 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -79.856 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -764.245846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.245846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.245846 (E_RNA) where: Base-Base interactions energy: -517.952 where: short stacking energy: -228.257 Base-Backbone interact. energy: 1.179 local terms energy: -247.472948 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -74.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -720.023532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.023532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.023532 (E_RNA) where: Base-Base interactions energy: -478.332 where: short stacking energy: -223.449 Base-Backbone interact. energy: 0.472 local terms energy: -242.163329 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -66.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -683.229187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.229187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.229187 (E_RNA) where: Base-Base interactions energy: -467.383 where: short stacking energy: -226.582 Base-Backbone interact. energy: -0.275 local terms energy: -215.570667 where: bonds (distance) C4'-P energy: -36.517 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -65.623 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: 397 Temperature: 1.100000 Total energy: -651.654541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.654541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.654541 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -199.636 Base-Backbone interact. energy: -0.673 local terms energy: -216.732127 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -585.827273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.827273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827273 (E_RNA) where: Base-Base interactions energy: -390.811 where: short stacking energy: -157.559 Base-Backbone interact. energy: -1.056 local terms energy: -193.959739 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -504.370767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.370767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.370767 (E_RNA) where: Base-Base interactions energy: -313.629 where: short stacking energy: -153.509 Base-Backbone interact. energy: -1.200 local terms energy: -189.541499 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -251.331984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.331984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.331984 (E_RNA) where: Base-Base interactions energy: -116.707 where: short stacking energy: -90.464 Base-Backbone interact. energy: -0.428 local terms energy: -134.197656 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -270.810609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.810609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.810609 (E_RNA) where: Base-Base interactions energy: -132.990 where: short stacking energy: -83.798 Base-Backbone interact. energy: -1.160 local terms energy: -136.660222 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -21.290 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -217.015796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.015796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.015796 (E_RNA) where: Base-Base interactions energy: -86.772 where: short stacking energy: -64.853 Base-Backbone interact. energy: 1.050 local terms energy: -131.293411 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: 5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -814.937594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.937594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.937594 (E_RNA) where: Base-Base interactions energy: -566.036 where: short stacking energy: -258.213 Base-Backbone interact. energy: 2.698 local terms energy: -251.599917 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -79.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -760.889249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.889249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.889249 (E_RNA) where: Base-Base interactions energy: -511.909 where: short stacking energy: -210.800 Base-Backbone interact. energy: -0.729 local terms energy: -248.251392 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -67.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -724.023960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.023960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.023960 (E_RNA) where: Base-Base interactions energy: -493.261 where: short stacking energy: -233.532 Base-Backbone interact. energy: 2.452 local terms energy: -233.215150 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -70.714 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -695.648013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.648013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.648013 (E_RNA) where: Base-Base interactions energy: -467.818 where: short stacking energy: -211.795 Base-Backbone interact. energy: 1.492 local terms energy: -229.321592 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -64.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -643.187372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.187372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.187372 (E_RNA) where: Base-Base interactions energy: -423.339 where: short stacking energy: -188.864 Base-Backbone interact. energy: -0.195 local terms energy: -219.652995 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -57.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -611.460652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.460652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.460652 (E_RNA) where: Base-Base interactions energy: -404.917 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.852 local terms energy: -205.691791 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -498.106421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.106421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.106421 (E_RNA) where: Base-Base interactions energy: -329.022 where: short stacking energy: -146.427 Base-Backbone interact. energy: -2.144 local terms energy: -166.940354 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -258.163379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.163379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.163379 (E_RNA) where: Base-Base interactions energy: -117.573 where: short stacking energy: -71.253 Base-Backbone interact. energy: -0.751 local terms energy: -139.839738 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -4.051 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: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -202.868207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.868207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.868207 (E_RNA) where: Base-Base interactions energy: -73.220 where: short stacking energy: -59.142 Base-Backbone interact. energy: -1.237 local terms energy: -128.411669 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -1.659 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: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -202.193100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.193100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.193100 (E_RNA) where: Base-Base interactions energy: -83.996 where: short stacking energy: -57.459 Base-Backbone interact. energy: -0.721 local terms energy: -117.475961 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -812.220393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.220393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.220393 (E_RNA) where: Base-Base interactions energy: -553.830 where: short stacking energy: -246.366 Base-Backbone interact. energy: -0.440 local terms energy: -257.950408 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -76.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -747.516898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.516898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.516898 (E_RNA) where: Base-Base interactions energy: -505.473 where: short stacking energy: -251.060 Base-Backbone interact. energy: -0.131 local terms energy: -241.912956 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -72.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -739.844279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.844279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.844279 (E_RNA) where: Base-Base interactions energy: -502.024 where: short stacking energy: -221.668 Base-Backbone interact. energy: -0.805 local terms energy: -237.015050 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -66.778 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: 399 Temperature: 1.050000 Total energy: -677.983522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.983522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.983522 (E_RNA) where: Base-Base interactions energy: -465.327 where: short stacking energy: -212.609 Base-Backbone interact. energy: -0.469 local terms energy: -212.186877 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -43.673 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -65.047 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: 399 Temperature: 1.100000 Total energy: -639.418211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.418211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.418211 (E_RNA) where: Base-Base interactions energy: -440.263 where: short stacking energy: -197.954 Base-Backbone interact. energy: -0.777 local terms energy: -198.377693 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -58.743 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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -605.118076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.118076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.118076 (E_RNA) where: Base-Base interactions energy: -389.399 where: short stacking energy: -175.241 Base-Backbone interact. energy: -0.230 local terms energy: -215.488850 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -55.374 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -490.527486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.527486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.527486 (E_RNA) where: Base-Base interactions energy: -318.283 where: short stacking energy: -155.223 Base-Backbone interact. energy: -1.094 local terms energy: -171.149934 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -215.681545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.681545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.681545 (E_RNA) where: Base-Base interactions energy: -87.402 where: short stacking energy: -83.214 Base-Backbone interact. energy: -1.283 local terms energy: -126.997099 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: 1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -233.223959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.223959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.223959 (E_RNA) where: Base-Base interactions energy: -88.054 where: short stacking energy: -78.578 Base-Backbone interact. energy: 5.152 local terms energy: -150.321938 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -6.931 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: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -190.403655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.403655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.403655 (E_RNA) where: Base-Base interactions energy: -63.011 where: short stacking energy: -59.475 Base-Backbone interact. energy: -0.351 local terms energy: -127.041945 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: 0.766 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -805.827090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.827090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.827090 (E_RNA) where: Base-Base interactions energy: -559.284 where: short stacking energy: -243.956 Base-Backbone interact. energy: -0.095 local terms energy: -246.448511 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -77.831 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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -745.963473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.963473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.963473 (E_RNA) where: Base-Base interactions energy: -499.922 where: short stacking energy: -241.383 Base-Backbone interact. energy: -0.734 local terms energy: -245.307658 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -74.353 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: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -737.698994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.698994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.698994 (E_RNA) where: Base-Base interactions energy: -509.553 where: short stacking energy: -224.530 Base-Backbone interact. energy: -0.852 local terms energy: -227.293591 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -61.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -654.290684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.290684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.290684 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -189.350 Base-Backbone interact. energy: -0.319 local terms energy: -224.943043 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -627.574301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.574301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.574301 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -172.446 Base-Backbone interact. energy: -3.739 local terms energy: -206.245912 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -610.376879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.376879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.376879 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -182.578 Base-Backbone interact. energy: -0.820 local terms energy: -202.299078 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -529.194684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.194684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.194684 (E_RNA) where: Base-Base interactions energy: -342.595 where: short stacking energy: -151.248 Base-Backbone interact. energy: 1.359 local terms energy: -187.958629 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -212.966273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.966273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.966273 (E_RNA) where: Base-Base interactions energy: -76.422 where: short stacking energy: -61.680 Base-Backbone interact. energy: 1.114 local terms energy: -137.659089 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: 7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -246.359414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.359414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.359414 (E_RNA) where: Base-Base interactions energy: -106.475 where: short stacking energy: -83.040 Base-Backbone interact. energy: -0.815 local terms energy: -139.069766 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -6.863 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: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -230.060780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.060780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.060780 (E_RNA) where: Base-Base interactions energy: -106.413 where: short stacking energy: -94.782 Base-Backbone interact. energy: -0.751 local terms energy: -122.896654 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -7.278 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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -797.896046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.896046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.896046 (E_RNA) where: Base-Base interactions energy: -546.135 where: short stacking energy: -248.379 Base-Backbone interact. energy: -1.573 local terms energy: -250.188102 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -77.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -758.075845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.075845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.075845 (E_RNA) where: Base-Base interactions energy: -515.829 where: short stacking energy: -217.013 Base-Backbone interact. energy: -1.773 local terms energy: -240.474089 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -64.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -741.407994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.407994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.407994 (E_RNA) where: Base-Base interactions energy: -493.350 where: short stacking energy: -253.072 Base-Backbone interact. energy: -0.117 local terms energy: -247.940678 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -77.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -668.212454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.212454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.212454 (E_RNA) where: Base-Base interactions energy: -448.686 where: short stacking energy: -210.246 Base-Backbone interact. energy: -1.699 local terms energy: -217.827993 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -57.777 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -637.152616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.152616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.152616 (E_RNA) where: Base-Base interactions energy: -411.241 where: short stacking energy: -186.546 Base-Backbone interact. energy: -0.539 local terms energy: -225.373461 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -563.473793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.473793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.473793 (E_RNA) where: Base-Base interactions energy: -379.012 where: short stacking energy: -172.963 Base-Backbone interact. energy: -1.230 local terms energy: -183.232432 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -581.838092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.838092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.838092 (E_RNA) where: Base-Base interactions energy: -388.863 where: short stacking energy: -177.193 Base-Backbone interact. energy: 0.420 local terms energy: -193.394786 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -38.207 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -244.540205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.540205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.540205 (E_RNA) where: Base-Base interactions energy: -109.101 where: short stacking energy: -78.806 Base-Backbone interact. energy: -0.784 local terms energy: -134.655555 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -216.501760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.501760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.501760 (E_RNA) where: Base-Base interactions energy: -69.520 where: short stacking energy: -65.696 Base-Backbone interact. energy: 3.728 local terms energy: -150.709598 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -189.200375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.200375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.200375 (E_RNA) where: Base-Base interactions energy: -65.200 where: short stacking energy: -36.228 Base-Backbone interact. energy: 3.006 local terms energy: -127.006126 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: 12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -802.439985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.439985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.439985 (E_RNA) where: Base-Base interactions energy: -542.447 where: short stacking energy: -227.892 Base-Backbone interact. energy: -0.530 local terms energy: -259.462788 where: bonds (distance) C4'-P energy: -53.598 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -75.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -772.939365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.939365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.939365 (E_RNA) where: Base-Base interactions energy: -523.681 where: short stacking energy: -221.887 Base-Backbone interact. energy: -0.328 local terms energy: -248.930096 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -39.555 tors. eta vs tors. theta energy: -73.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -681.164818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.164818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.164818 (E_RNA) where: Base-Base interactions energy: -448.896 where: short stacking energy: -213.193 Base-Backbone interact. energy: 0.256 local terms energy: -232.524071 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -45.551 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -707.467479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.467479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.467479 (E_RNA) where: Base-Base interactions energy: -470.952 where: short stacking energy: -217.560 Base-Backbone interact. energy: -0.737 local terms energy: -235.778249 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -621.908368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.908368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.908368 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -186.748 Base-Backbone interact. energy: 1.153 local terms energy: -211.721120 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -582.907216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.907216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.907216 (E_RNA) where: Base-Base interactions energy: -384.594 where: short stacking energy: -171.069 Base-Backbone interact. energy: 0.266 local terms energy: -198.578644 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -30.596 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -540.758397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.758397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.758397 (E_RNA) where: Base-Base interactions energy: -356.531 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.459 local terms energy: -183.768183 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -231.990720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.990720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.990720 (E_RNA) where: Base-Base interactions energy: -100.603 where: short stacking energy: -74.948 Base-Backbone interact. energy: 0.072 local terms energy: -131.459100 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -5.160 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: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -214.970034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.970034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.970034 (E_RNA) where: Base-Base interactions energy: -75.135 where: short stacking energy: -64.571 Base-Backbone interact. energy: 0.874 local terms energy: -140.708463 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -208.827118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.827118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.827118 (E_RNA) where: Base-Base interactions energy: -87.727 where: short stacking energy: -49.749 Base-Backbone interact. energy: 5.736 local terms energy: -126.835790 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: 9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -805.258580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.258580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.258580 (E_RNA) where: Base-Base interactions energy: -542.546 where: short stacking energy: -239.987 Base-Backbone interact. energy: -0.002 local terms energy: -262.709938 where: bonds (distance) C4'-P energy: -53.385 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -751.300340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.300340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.300340 (E_RNA) where: Base-Base interactions energy: -514.101 where: short stacking energy: -228.349 Base-Backbone interact. energy: -0.911 local terms energy: -236.288338 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -74.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -680.071546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.071546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.071546 (E_RNA) where: Base-Base interactions energy: -455.057 where: short stacking energy: -215.289 Base-Backbone interact. energy: 0.019 local terms energy: -225.034200 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -65.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -712.093853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.093853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.093853 (E_RNA) where: Base-Base interactions energy: -468.590 where: short stacking energy: -214.411 Base-Backbone interact. energy: 0.356 local terms energy: -243.860408 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -66.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -634.693283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.693283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.693283 (E_RNA) where: Base-Base interactions energy: -412.480 where: short stacking energy: -189.622 Base-Backbone interact. energy: -0.681 local terms energy: -221.532493 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -53.581 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: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -615.329620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.329620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.329620 (E_RNA) where: Base-Base interactions energy: -427.158 where: short stacking energy: -185.264 Base-Backbone interact. energy: -0.168 local terms energy: -188.003696 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.290 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: 403 Temperature: 1.200000 Total energy: -548.446112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.446112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.446112 (E_RNA) where: Base-Base interactions energy: -346.190 where: short stacking energy: -170.571 Base-Backbone interact. energy: 0.284 local terms energy: -202.539952 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -34.515 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: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -228.338083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.338083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.338083 (E_RNA) where: Base-Base interactions energy: -100.834 where: short stacking energy: -75.735 Base-Backbone interact. energy: -1.004 local terms energy: -126.500166 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -22.262 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -217.267573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.267573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.267573 (E_RNA) where: Base-Base interactions energy: -74.971 where: short stacking energy: -67.841 Base-Backbone interact. energy: 0.441 local terms energy: -142.737624 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -6.197 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: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -201.396707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.396707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.396707 (E_RNA) where: Base-Base interactions energy: -75.927 where: short stacking energy: -65.659 Base-Backbone interact. energy: -0.539 local terms energy: -124.930656 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -798.448742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.448742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.448742 (E_RNA) where: Base-Base interactions energy: -550.095 where: short stacking energy: -249.433 Base-Backbone interact. energy: -0.220 local terms energy: -248.134129 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -55.365 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -76.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -761.951979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.951979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.951979 (E_RNA) where: Base-Base interactions energy: -529.745 where: short stacking energy: -233.023 Base-Backbone interact. energy: -0.203 local terms energy: -232.004780 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -65.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -701.116026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.116026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.116026 (E_RNA) where: Base-Base interactions energy: -468.560 where: short stacking energy: -207.650 Base-Backbone interact. energy: 0.335 local terms energy: -232.890648 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -673.648703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.648703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.648703 (E_RNA) where: Base-Base interactions energy: -447.235 where: short stacking energy: -215.043 Base-Backbone interact. energy: -0.606 local terms energy: -225.807345 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -58.857 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: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -597.746730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.746730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.746730 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -178.254 Base-Backbone interact. energy: -0.532 local terms energy: -203.338606 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -56.484 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: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -608.710586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.710586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.710586 (E_RNA) where: Base-Base interactions energy: -409.573 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.311 local terms energy: -198.827486 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -536.991651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.991651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.991651 (E_RNA) where: Base-Base interactions energy: -351.478 where: short stacking energy: -142.359 Base-Backbone interact. energy: -1.239 local terms energy: -184.274431 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -33.915 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: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -232.179713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.179713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.179713 (E_RNA) where: Base-Base interactions energy: -94.392 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.805 local terms energy: -136.983551 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -2.868 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: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -220.907504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.907504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.907504 (E_RNA) where: Base-Base interactions energy: -98.525 where: short stacking energy: -77.760 Base-Backbone interact. energy: 1.693 local terms energy: -124.075161 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -192.039669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.039669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.039669 (E_RNA) where: Base-Base interactions energy: -72.950 where: short stacking energy: -45.311 Base-Backbone interact. energy: -0.986 local terms energy: -118.103029 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: 9.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -799.291582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.291582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.291582 (E_RNA) where: Base-Base interactions energy: -539.722 where: short stacking energy: -243.470 Base-Backbone interact. energy: -0.052 local terms energy: -259.517162 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -54.124 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -80.232 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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -760.593964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.593964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.593964 (E_RNA) where: Base-Base interactions energy: -528.256 where: short stacking energy: -233.492 Base-Backbone interact. energy: -0.411 local terms energy: -231.926706 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -69.936 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: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -698.423087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.423087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.423087 (E_RNA) where: Base-Base interactions energy: -459.932 where: short stacking energy: -202.895 Base-Backbone interact. energy: -1.996 local terms energy: -236.494962 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -60.953 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -658.322649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.322649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.322649 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -195.505 Base-Backbone interact. energy: -0.298 local terms energy: -213.903318 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -57.532 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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -629.119469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.119469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.119469 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -179.923 Base-Backbone interact. energy: -0.648 local terms energy: -219.685987 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -56.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -588.951120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951120 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.388 local terms energy: -187.384958 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -39.039 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -559.187465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.187465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187465 (E_RNA) where: Base-Base interactions energy: -375.086 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.922 local terms energy: -183.179777 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -250.371234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.371234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.371234 (E_RNA) where: Base-Base interactions energy: -108.670 where: short stacking energy: -93.513 Base-Backbone interact. energy: 2.612 local terms energy: -144.312782 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -10.286 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -195.288611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.288611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.288611 (E_RNA) where: Base-Base interactions energy: -70.728 where: short stacking energy: -58.622 Base-Backbone interact. energy: -1.310 local terms energy: -123.250271 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: 7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -189.944537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.944537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.944537 (E_RNA) where: Base-Base interactions energy: -80.585 where: short stacking energy: -57.508 Base-Backbone interact. energy: 2.018 local terms energy: -111.377525 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: 10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -796.251016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.251016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.251016 (E_RNA) where: Base-Base interactions energy: -540.698 where: short stacking energy: -241.673 Base-Backbone interact. energy: -0.785 local terms energy: -254.767811 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -74.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -763.802874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.802874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.802874 (E_RNA) where: Base-Base interactions energy: -532.502 where: short stacking energy: -221.933 Base-Backbone interact. energy: -0.421 local terms energy: -230.880181 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -69.612 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -674.087901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.087901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.087901 (E_RNA) where: Base-Base interactions energy: -450.066 where: short stacking energy: -209.431 Base-Backbone interact. energy: -0.583 local terms energy: -223.439311 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -56.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -693.922591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.922591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.922591 (E_RNA) where: Base-Base interactions energy: -462.753 where: short stacking energy: -212.456 Base-Backbone interact. energy: -1.271 local terms energy: -229.898870 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -63.442 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: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -600.410106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.410106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.410106 (E_RNA) where: Base-Base interactions energy: -382.945 where: short stacking energy: -181.060 Base-Backbone interact. energy: -0.596 local terms energy: -216.869350 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -56.497 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: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -611.091524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.091524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.091524 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -174.176 Base-Backbone interact. energy: -0.025 local terms energy: -200.117022 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -30.543 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: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -550.135560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.135560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.135560 (E_RNA) where: Base-Base interactions energy: -360.584 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.096 local terms energy: -189.455363 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -16.762 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -255.394983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.394983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.394983 (E_RNA) where: Base-Base interactions energy: -120.574 where: short stacking energy: -75.155 Base-Backbone interact. energy: 2.007 local terms energy: -136.827433 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -39.746 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -254.459679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.459679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.459679 (E_RNA) where: Base-Base interactions energy: -134.447 where: short stacking energy: -85.223 Base-Backbone interact. energy: -0.510 local terms energy: -119.502678 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -193.345388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.345388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.345388 (E_RNA) where: Base-Base interactions energy: -72.851 where: short stacking energy: -67.580 Base-Backbone interact. energy: -0.017 local terms energy: -120.477589 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: 5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -801.147601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.147601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.147601 (E_RNA) where: Base-Base interactions energy: -545.630 where: short stacking energy: -233.077 Base-Backbone interact. energy: -0.447 local terms energy: -255.071003 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -51.560 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -70.662 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -752.469943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.469943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.469943 (E_RNA) where: Base-Base interactions energy: -515.535 where: short stacking energy: -230.172 Base-Backbone interact. energy: 0.174 local terms energy: -237.109707 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -68.330 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: 407 Temperature: 1.000000 Total energy: -656.854776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.854776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.854776 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -197.517 Base-Backbone interact. energy: -0.311 local terms energy: -214.169465 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -55.419 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: 407 Temperature: 1.050000 Total energy: -682.118099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.118099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.118099 (E_RNA) where: Base-Base interactions energy: -454.287 where: short stacking energy: -208.712 Base-Backbone interact. energy: 0.840 local terms energy: -228.671443 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -68.228 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: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -612.232953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.232953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.232953 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -190.254 Base-Backbone interact. energy: -0.404 local terms energy: -201.496059 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -613.576778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.576778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.576778 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -196.555 Base-Backbone interact. energy: -0.513 local terms energy: -191.973001 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -542.803355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.803355 (E_RNA) where: Base-Base interactions energy: -358.791 where: short stacking energy: -147.963 Base-Backbone interact. energy: -1.577 local terms energy: -182.434829 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -296.203136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.203136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.203136 (E_RNA) where: Base-Base interactions energy: -132.482 where: short stacking energy: -91.377 Base-Backbone interact. energy: -0.504 local terms energy: -163.217319 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -5.222 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: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -213.014060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.014060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.014060 (E_RNA) where: Base-Base interactions energy: -91.986 where: short stacking energy: -63.516 Base-Backbone interact. energy: 2.226 local terms energy: -123.254279 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: 10.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -202.671990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.671990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.671990 (E_RNA) where: Base-Base interactions energy: -89.059 where: short stacking energy: -48.298 Base-Backbone interact. energy: -0.951 local terms energy: -112.662698 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: 6.382 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: 408 Temperature: 0.900000 Total energy: -805.069397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.069397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.069397 (E_RNA) where: Base-Base interactions energy: -541.901 where: short stacking energy: -238.020 Base-Backbone interact. energy: -1.459 local terms energy: -261.708927 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -50.220 flat angles C4'-P-C4' energy: -54.534 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -73.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -765.082485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.082485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.082485 (E_RNA) where: Base-Base interactions energy: -523.509 where: short stacking energy: -226.410 Base-Backbone interact. energy: -1.028 local terms energy: -240.545487 where: bonds (distance) C4'-P energy: -51.029 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -66.802 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -721.607015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.607015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.607015 (E_RNA) where: Base-Base interactions energy: -475.563 where: short stacking energy: -217.078 Base-Backbone interact. energy: 0.186 local terms energy: -246.229579 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -70.359 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: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -668.330290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.330290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.330290 (E_RNA) where: Base-Base interactions energy: -447.049 where: short stacking energy: -216.620 Base-Backbone interact. energy: -0.770 local terms energy: -220.511444 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -64.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -607.102224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.102224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.102224 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.639 local terms energy: -214.018884 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -54.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -589.970829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.970829 (E_RNA) where: Base-Base interactions energy: -392.036 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.760 local terms energy: -197.174691 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.159 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -565.411976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.411976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.411976 (E_RNA) where: Base-Base interactions energy: -359.865 where: short stacking energy: -158.328 Base-Backbone interact. energy: -0.474 local terms energy: -205.073308 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -45.383 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -270.020011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.020011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.020011 (E_RNA) where: Base-Base interactions energy: -122.452 where: short stacking energy: -83.611 Base-Backbone interact. energy: -0.631 local terms energy: -146.937559 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -9.665 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: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -207.767204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.767204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.767204 (E_RNA) where: Base-Base interactions energy: -92.259 where: short stacking energy: -67.135 Base-Backbone interact. energy: -0.438 local terms energy: -115.070317 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.820 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -205.899587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.899587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.899587 (E_RNA) where: Base-Base interactions energy: -84.803 where: short stacking energy: -75.599 Base-Backbone interact. energy: -0.414 local terms energy: -120.682118 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -2.896 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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -799.051883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.051883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.051883 (E_RNA) where: Base-Base interactions energy: -547.314 where: short stacking energy: -245.685 Base-Backbone interact. energy: -0.730 local terms energy: -251.008109 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -73.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -766.981714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.981714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.981714 (E_RNA) where: Base-Base interactions energy: -508.164 where: short stacking energy: -221.014 Base-Backbone interact. energy: -0.187 local terms energy: -258.630589 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -52.177 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -34.769 tors. eta vs tors. theta energy: -69.018 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: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -741.234674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.234674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.234674 (E_RNA) where: Base-Base interactions energy: -490.887 where: short stacking energy: -237.544 Base-Backbone interact. energy: 0.112 local terms energy: -250.460376 where: bonds (distance) C4'-P energy: -50.100 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -75.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -663.128365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.128365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.128365 (E_RNA) where: Base-Base interactions energy: -440.652 where: short stacking energy: -201.470 Base-Backbone interact. energy: -0.559 local terms energy: -221.917390 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -55.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -650.595474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.595474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.595474 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -200.058 Base-Backbone interact. energy: -0.278 local terms energy: -220.748024 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -63.410 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: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -571.876958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.876958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.876958 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -156.219 Base-Backbone interact. energy: 1.735 local terms energy: -195.950336 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -37.625 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -40.113 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -579.602517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.602517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.602517 (E_RNA) where: Base-Base interactions energy: -387.255 where: short stacking energy: -176.383 Base-Backbone interact. energy: -0.218 local terms energy: -192.129601 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -255.783519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.783519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.783519 (E_RNA) where: Base-Base interactions energy: -101.312 where: short stacking energy: -92.498 Base-Backbone interact. energy: -0.011 local terms energy: -154.460912 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -240.270598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.270598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.270598 (E_RNA) where: Base-Base interactions energy: -84.809 where: short stacking energy: -50.875 Base-Backbone interact. energy: 1.777 local terms energy: -157.238134 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -1.715 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -228.892139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.892139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.892139 (E_RNA) where: Base-Base interactions energy: -78.299 where: short stacking energy: -73.951 Base-Backbone interact. energy: -0.541 local terms energy: -150.052415 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -46.707 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -791.633239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.633239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.633239 (E_RNA) where: Base-Base interactions energy: -531.561 where: short stacking energy: -235.297 Base-Backbone interact. energy: -0.143 local terms energy: -259.930204 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -41.969 tors. eta vs tors. theta energy: -76.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -776.963469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.963469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.963469 (E_RNA) where: Base-Base interactions energy: -536.129 where: short stacking energy: -232.045 Base-Backbone interact. energy: -1.011 local terms energy: -239.823122 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -71.913 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: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -744.490702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.490702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.490702 (E_RNA) where: Base-Base interactions energy: -503.500 where: short stacking energy: -248.365 Base-Backbone interact. energy: -0.043 local terms energy: -240.947814 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -37.877 tors. eta vs tors. theta energy: -74.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -668.640239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.640239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.640239 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -196.803 Base-Backbone interact. energy: -0.637 local terms energy: -230.173934 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -649.223412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.223412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.223412 (E_RNA) where: Base-Base interactions energy: -435.600 where: short stacking energy: -187.971 Base-Backbone interact. energy: 2.178 local terms energy: -215.801260 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -55.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -601.659958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.659958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659958 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -179.384 Base-Backbone interact. energy: -1.154 local terms energy: -185.996876 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.630 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: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -558.372686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.372686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.372686 (E_RNA) where: Base-Base interactions energy: -373.353 where: short stacking energy: -153.010 Base-Backbone interact. energy: -3.072 local terms energy: -181.947437 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -23.428 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: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -245.812629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.812629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.812629 (E_RNA) where: Base-Base interactions energy: -96.034 where: short stacking energy: -88.274 Base-Backbone interact. energy: -0.722 local terms energy: -149.056725 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -214.078737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.078737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.078737 (E_RNA) where: Base-Base interactions energy: -81.182 where: short stacking energy: -55.779 Base-Backbone interact. energy: -0.554 local terms energy: -132.343020 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: 7.411 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: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -204.876589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.876589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.876589 (E_RNA) where: Base-Base interactions energy: -80.981 where: short stacking energy: -61.810 Base-Backbone interact. energy: -0.306 local terms energy: -123.589224 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -798.116195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.116195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.116195 (E_RNA) where: Base-Base interactions energy: -537.353 where: short stacking energy: -242.958 Base-Backbone interact. energy: -0.283 local terms energy: -260.480666 where: bonds (distance) C4'-P energy: -47.285 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -75.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -761.642107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.642107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.642107 (E_RNA) where: Base-Base interactions energy: -513.060 where: short stacking energy: -218.362 Base-Backbone interact. energy: -0.575 local terms energy: -248.007341 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -69.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -724.408031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.408031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.408031 (E_RNA) where: Base-Base interactions energy: -472.124 where: short stacking energy: -213.183 Base-Backbone interact. energy: -0.343 local terms energy: -251.940959 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -658.792556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.792556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.792556 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -205.066 Base-Backbone interact. energy: -1.160 local terms energy: -221.916743 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -62.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -625.196080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.196080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.196080 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -187.219 Base-Backbone interact. energy: -0.082 local terms energy: -191.527383 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -620.292933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.292933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.292933 (E_RNA) where: Base-Base interactions energy: -411.758 where: short stacking energy: -181.167 Base-Backbone interact. energy: -0.142 local terms energy: -208.392609 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -525.500138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.500138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.500138 (E_RNA) where: Base-Base interactions energy: -341.698 where: short stacking energy: -149.747 Base-Backbone interact. energy: -0.702 local terms energy: -183.099832 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -238.773611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.773611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.773611 (E_RNA) where: Base-Base interactions energy: -90.606 where: short stacking energy: -80.348 Base-Backbone interact. energy: -0.595 local terms energy: -147.572148 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -217.963140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.963140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.963140 (E_RNA) where: Base-Base interactions energy: -80.872 where: short stacking energy: -75.868 Base-Backbone interact. energy: 0.788 local terms energy: -137.879252 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -204.000122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.000122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.000122 (E_RNA) where: Base-Base interactions energy: -82.468 where: short stacking energy: -66.017 Base-Backbone interact. energy: 0.127 local terms energy: -121.658742 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -787.534903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.534903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.534903 (E_RNA) where: Base-Base interactions energy: -540.108 where: short stacking energy: -245.324 Base-Backbone interact. energy: -0.559 local terms energy: -246.868139 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -76.722 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: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -766.049094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.049094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.049094 (E_RNA) where: Base-Base interactions energy: -519.786 where: short stacking energy: -232.143 Base-Backbone interact. energy: 1.709 local terms energy: -247.972099 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -74.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -707.152160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.152160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.152160 (E_RNA) where: Base-Base interactions energy: -469.595 where: short stacking energy: -218.234 Base-Backbone interact. energy: 0.300 local terms energy: -237.856680 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -67.074 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -670.498871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.498871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.498871 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -209.436 Base-Backbone interact. energy: -0.044 local terms energy: -234.451318 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -618.633546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.633546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.633546 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -191.228 Base-Backbone interact. energy: 3.023 local terms energy: -192.873795 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -23.881 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: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -576.135445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.135445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.135445 (E_RNA) where: Base-Base interactions energy: -373.002 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.681 local terms energy: -202.452095 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -527.046398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.046398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.046398 (E_RNA) where: Base-Base interactions energy: -338.511 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.716 local terms energy: -187.818872 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -238.136403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.136403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.136403 (E_RNA) where: Base-Base interactions energy: -86.806 where: short stacking energy: -85.714 Base-Backbone interact. energy: -0.250 local terms energy: -151.080321 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -213.430693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.430693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.430693 (E_RNA) where: Base-Base interactions energy: -81.112 where: short stacking energy: -69.535 Base-Backbone interact. energy: -0.358 local terms energy: -131.960360 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -223.189553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.189553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.189553 (E_RNA) where: Base-Base interactions energy: -104.670 where: short stacking energy: -67.340 Base-Backbone interact. energy: 1.197 local terms energy: -119.717074 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -0.397 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: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -796.058095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.058095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.058095 (E_RNA) where: Base-Base interactions energy: -532.553 where: short stacking energy: -246.248 Base-Backbone interact. energy: -0.590 local terms energy: -262.914641 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -79.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -762.396078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.396078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.396078 (E_RNA) where: Base-Base interactions energy: -515.467 where: short stacking energy: -222.359 Base-Backbone interact. energy: -0.230 local terms energy: -246.698436 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -72.971 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: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -714.284651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.284651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.284651 (E_RNA) where: Base-Base interactions energy: -483.407 where: short stacking energy: -225.681 Base-Backbone interact. energy: -1.240 local terms energy: -229.637099 where: bonds (distance) C4'-P energy: -45.874 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -63.136 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: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -671.339495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.339495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.339495 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -201.982 Base-Backbone interact. energy: -0.591 local terms energy: -224.643067 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -60.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -609.502093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.502093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.502093 (E_RNA) where: Base-Base interactions energy: -394.302 where: short stacking energy: -194.522 Base-Backbone interact. energy: -0.729 local terms energy: -214.470988 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -58.953 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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -596.609660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.609660 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -181.426 Base-Backbone interact. energy: -0.213 local terms energy: -195.611991 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -543.769013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.769013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.769013 (E_RNA) where: Base-Base interactions energy: -349.030 where: short stacking energy: -154.835 Base-Backbone interact. energy: 0.771 local terms energy: -195.509758 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -26.010 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: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -233.610978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.610978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.610978 (E_RNA) where: Base-Base interactions energy: -96.792 where: short stacking energy: -63.142 Base-Backbone interact. energy: -0.164 local terms energy: -136.654925 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -216.406064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.406064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.406064 (E_RNA) where: Base-Base interactions energy: -81.527 where: short stacking energy: -56.784 Base-Backbone interact. energy: 0.046 local terms energy: -134.925448 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: 3.052 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: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -220.743427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.743427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.743427 (E_RNA) where: Base-Base interactions energy: -97.094 where: short stacking energy: -57.729 Base-Backbone interact. energy: 0.315 local terms energy: -123.964467 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: 5.441 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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -806.046717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.046717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.046717 (E_RNA) where: Base-Base interactions energy: -555.837 where: short stacking energy: -253.723 Base-Backbone interact. energy: -0.398 local terms energy: -249.811728 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -79.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -765.300975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.300975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.300975 (E_RNA) where: Base-Base interactions energy: -526.358 where: short stacking energy: -227.011 Base-Backbone interact. energy: -0.533 local terms energy: -238.409469 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -720.281574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.281574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.281574 (E_RNA) where: Base-Base interactions energy: -482.228 where: short stacking energy: -228.674 Base-Backbone interact. energy: -0.233 local terms energy: -237.820575 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -653.646210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.646210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.646210 (E_RNA) where: Base-Base interactions energy: -432.523 where: short stacking energy: -203.718 Base-Backbone interact. energy: -0.674 local terms energy: -220.448629 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -617.127237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.127237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.127237 (E_RNA) where: Base-Base interactions energy: -404.524 where: short stacking energy: -185.890 Base-Backbone interact. energy: -1.966 local terms energy: -210.637799 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -48.630 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: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -524.939268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.939268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.939268 (E_RNA) where: Base-Base interactions energy: -329.839 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.341 local terms energy: -194.758948 where: bonds (distance) C4'-P energy: -45.785 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -545.522441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.522441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.522441 (E_RNA) where: Base-Base interactions energy: -344.778 where: short stacking energy: -153.030 Base-Backbone interact. energy: -1.164 local terms energy: -199.580381 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -38.993 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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -208.470634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.470634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.470634 (E_RNA) where: Base-Base interactions energy: -64.961 where: short stacking energy: -47.295 Base-Backbone interact. energy: -1.013 local terms energy: -142.496329 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: 3.921 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: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -232.101836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.101836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.101836 (E_RNA) where: Base-Base interactions energy: -81.528 where: short stacking energy: -80.889 Base-Backbone interact. energy: 2.716 local terms energy: -153.289315 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -40.903 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -9.642 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: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -218.751523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.751523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.751523 (E_RNA) where: Base-Base interactions energy: -74.477 where: short stacking energy: -63.459 Base-Backbone interact. energy: 0.754 local terms energy: -145.028488 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -25.008 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: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -791.685279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.685279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.685279 (E_RNA) where: Base-Base interactions energy: -522.614 where: short stacking energy: -231.692 Base-Backbone interact. energy: -0.391 local terms energy: -268.679886 where: bonds (distance) C4'-P energy: -48.322 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -81.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -774.089641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.089641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.089641 (E_RNA) where: Base-Base interactions energy: -536.056 where: short stacking energy: -220.444 Base-Backbone interact. energy: -1.032 local terms energy: -237.001353 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -66.004 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: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -662.182351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.182351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.182351 (E_RNA) where: Base-Base interactions energy: -442.956 where: short stacking energy: -193.547 Base-Backbone interact. energy: 0.904 local terms energy: -220.129906 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -631.888579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.888579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.888579 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -196.161 Base-Backbone interact. energy: -0.675 local terms energy: -200.787336 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -57.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -638.061652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.061652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.061652 (E_RNA) where: Base-Base interactions energy: -422.337 where: short stacking energy: -197.639 Base-Backbone interact. energy: -0.786 local terms energy: -214.938678 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -56.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -581.162932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.162932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162932 (E_RNA) where: Base-Base interactions energy: -403.137 where: short stacking energy: -172.423 Base-Backbone interact. energy: -1.135 local terms energy: -176.891256 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -28.413 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: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -526.836707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.836707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.836707 (E_RNA) where: Base-Base interactions energy: -347.389 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.642 local terms energy: -178.806098 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -228.306297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.306297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.306297 (E_RNA) where: Base-Base interactions energy: -91.587 where: short stacking energy: -70.791 Base-Backbone interact. energy: -0.076 local terms energy: -136.643206 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -224.736895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.736895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.736895 (E_RNA) where: Base-Base interactions energy: -82.429 where: short stacking energy: -78.345 Base-Backbone interact. energy: -0.715 local terms energy: -141.592397 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -207.505116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.505116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.505116 (E_RNA) where: Base-Base interactions energy: -86.706 where: short stacking energy: -58.112 Base-Backbone interact. energy: -0.414 local terms energy: -120.385070 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -11.911 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: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -799.312385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.312385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.312385 (E_RNA) where: Base-Base interactions energy: -540.341 where: short stacking energy: -245.315 Base-Backbone interact. energy: -0.438 local terms energy: -258.533836 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -78.842 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: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -774.412335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.412335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.412335 (E_RNA) where: Base-Base interactions energy: -528.825 where: short stacking energy: -232.891 Base-Backbone interact. energy: -0.018 local terms energy: -245.569304 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -71.137 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: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -657.637029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.637029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.637029 (E_RNA) where: Base-Base interactions energy: -435.883 where: short stacking energy: -191.244 Base-Backbone interact. energy: -1.772 local terms energy: -219.982253 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -631.131333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.131333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.131333 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -204.009 Base-Backbone interact. energy: -1.050 local terms energy: -201.823108 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -644.017687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.017687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.017687 (E_RNA) where: Base-Base interactions energy: -435.708 where: short stacking energy: -210.382 Base-Backbone interact. energy: -0.990 local terms energy: -207.319602 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -61.549 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: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -556.392324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.392324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.392324 (E_RNA) where: Base-Base interactions energy: -362.101 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.976 local terms energy: -193.314664 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -511.166797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.166797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.166797 (E_RNA) where: Base-Base interactions energy: -334.940 where: short stacking energy: -133.740 Base-Backbone interact. energy: -0.553 local terms energy: -175.673530 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -212.555645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.555645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.555645 (E_RNA) where: Base-Base interactions energy: -86.052 where: short stacking energy: -79.562 Base-Backbone interact. energy: 1.013 local terms energy: -127.517283 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -1.849 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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -234.804712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.804712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.804712 (E_RNA) where: Base-Base interactions energy: -118.195 where: short stacking energy: -72.695 Base-Backbone interact. energy: -1.640 local terms energy: -114.969203 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -196.432578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.432578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.432578 (E_RNA) where: Base-Base interactions energy: -67.077 where: short stacking energy: -65.511 Base-Backbone interact. energy: -0.948 local terms energy: -128.407482 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: 4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -793.239922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.239922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.239922 (E_RNA) where: Base-Base interactions energy: -537.339 where: short stacking energy: -245.308 Base-Backbone interact. energy: -0.720 local terms energy: -255.181014 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -77.819 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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -775.936574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.936574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.936574 (E_RNA) where: Base-Base interactions energy: -533.916 where: short stacking energy: -230.838 Base-Backbone interact. energy: -0.743 local terms energy: -241.277642 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -69.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -693.040802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.040802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.040802 (E_RNA) where: Base-Base interactions energy: -466.113 where: short stacking energy: -216.193 Base-Backbone interact. energy: -1.474 local terms energy: -225.453695 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -58.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -649.375808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.375808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.375808 (E_RNA) where: Base-Base interactions energy: -427.976 where: short stacking energy: -200.136 Base-Backbone interact. energy: -0.884 local terms energy: -220.515666 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -52.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -629.625165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.625165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.625165 (E_RNA) where: Base-Base interactions energy: -415.707 where: short stacking energy: -187.262 Base-Backbone interact. energy: 0.638 local terms energy: -214.555548 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -54.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -596.563152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.563152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.563152 (E_RNA) where: Base-Base interactions energy: -389.713 where: short stacking energy: -175.418 Base-Backbone interact. energy: -1.759 local terms energy: -205.091258 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -506.273626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.273626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.273626 (E_RNA) where: Base-Base interactions energy: -313.216 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.892 local terms energy: -192.165132 where: bonds (distance) C4'-P energy: -34.633 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -217.664038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.664038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.664038 (E_RNA) where: Base-Base interactions energy: -80.262 where: short stacking energy: -67.361 Base-Backbone interact. energy: -0.711 local terms energy: -136.690574 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: 5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -202.305828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.305828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.305828 (E_RNA) where: Base-Base interactions energy: -72.706 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.788 local terms energy: -128.811855 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -24.189 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: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -202.396587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.396587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.396587 (E_RNA) where: Base-Base interactions energy: -68.632 where: short stacking energy: -52.898 Base-Backbone interact. energy: 4.754 local terms energy: -138.519031 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: 3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -798.117745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.117745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.117745 (E_RNA) where: Base-Base interactions energy: -534.313 where: short stacking energy: -252.261 Base-Backbone interact. energy: 0.824 local terms energy: -264.629053 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -80.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -758.356871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.356871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.356871 (E_RNA) where: Base-Base interactions energy: -517.080 where: short stacking energy: -234.125 Base-Backbone interact. energy: -0.279 local terms energy: -240.997847 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -71.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -704.395476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.395476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.395476 (E_RNA) where: Base-Base interactions energy: -473.111 where: short stacking energy: -219.163 Base-Backbone interact. energy: -0.847 local terms energy: -230.437395 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -62.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -641.772475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.772475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.772475 (E_RNA) where: Base-Base interactions energy: -419.049 where: short stacking energy: -192.393 Base-Backbone interact. energy: 0.258 local terms energy: -222.980493 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -54.883 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: 418 Temperature: 1.100000 Total energy: -645.088190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.088190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.088190 (E_RNA) where: Base-Base interactions energy: -446.686 where: short stacking energy: -209.075 Base-Backbone interact. energy: -0.294 local terms energy: -198.108109 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -56.555 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: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -603.767890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767890 (E_RNA) where: Base-Base interactions energy: -400.846 where: short stacking energy: -170.646 Base-Backbone interact. energy: 1.435 local terms energy: -204.356934 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -55.662 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: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -491.161187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.161187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.161187 (E_RNA) where: Base-Base interactions energy: -302.342 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.356 local terms energy: -188.463266 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -214.978406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.978406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.978406 (E_RNA) where: Base-Base interactions energy: -70.237 where: short stacking energy: -44.300 Base-Backbone interact. energy: -0.041 local terms energy: -144.700062 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -49.504 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: 9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -199.744351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.744351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.744351 (E_RNA) where: Base-Base interactions energy: -87.955 where: short stacking energy: -65.946 Base-Backbone interact. energy: 2.059 local terms energy: -113.847729 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.025 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: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -221.483555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.483555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.483555 (E_RNA) where: Base-Base interactions energy: -93.421 where: short stacking energy: -60.886 Base-Backbone interact. energy: 0.350 local terms energy: -128.412473 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -2.921 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: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -809.673876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.673876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.673876 (E_RNA) where: Base-Base interactions energy: -540.951 where: short stacking energy: -251.449 Base-Backbone interact. energy: 0.320 local terms energy: -269.043065 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -80.897 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: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -684.815944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.815944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.815944 (E_RNA) where: Base-Base interactions energy: -452.713 where: short stacking energy: -205.002 Base-Backbone interact. energy: -2.668 local terms energy: -229.434890 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -743.282900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.282900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.282900 (E_RNA) where: Base-Base interactions energy: -509.455 where: short stacking energy: -216.983 Base-Backbone interact. energy: 0.472 local terms energy: -234.300263 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -68.814 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -643.930714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.930714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.930714 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -189.245 Base-Backbone interact. energy: -1.131 local terms energy: -211.862865 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -52.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -640.609667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.609667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.609667 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -205.942 Base-Backbone interact. energy: -0.030 local terms energy: -220.252582 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -62.008 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: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -574.432341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.432341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.432341 (E_RNA) where: Base-Base interactions energy: -379.485 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.662 local terms energy: -194.284701 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -474.320464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.320464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.320464 (E_RNA) where: Base-Base interactions energy: -304.633 where: short stacking energy: -130.623 Base-Backbone interact. energy: -0.282 local terms energy: -169.404871 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -269.300540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.300540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.300540 (E_RNA) where: Base-Base interactions energy: -141.094 where: short stacking energy: -70.177 Base-Backbone interact. energy: -4.389 local terms energy: -123.816949 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -208.849000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.849000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.849000 (E_RNA) where: Base-Base interactions energy: -67.052 where: short stacking energy: -61.474 Base-Backbone interact. energy: 2.472 local terms energy: -144.268833 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -214.713967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.713967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.713967 (E_RNA) where: Base-Base interactions energy: -83.955 where: short stacking energy: -64.334 Base-Backbone interact. energy: -0.383 local terms energy: -130.375977 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: 0.337 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: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -803.694349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.694349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.694349 (E_RNA) where: Base-Base interactions energy: -547.594 where: short stacking energy: -252.055 Base-Backbone interact. energy: 1.132 local terms energy: -257.232640 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -78.137 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: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -703.650037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.650037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.650037 (E_RNA) where: Base-Base interactions energy: -459.539 where: short stacking energy: -210.153 Base-Backbone interact. energy: -0.486 local terms energy: -243.624701 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -736.245164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.245164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.245164 (E_RNA) where: Base-Base interactions energy: -499.740 where: short stacking energy: -216.345 Base-Backbone interact. energy: -1.514 local terms energy: -234.990408 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -642.597629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.597629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.597629 (E_RNA) where: Base-Base interactions energy: -427.247 where: short stacking energy: -193.352 Base-Backbone interact. energy: -0.142 local terms energy: -215.208781 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -644.903917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.903917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.903917 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -206.414 Base-Backbone interact. energy: -0.976 local terms energy: -206.091085 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -57.914 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -621.905802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.905802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.905802 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -192.101 Base-Backbone interact. energy: -0.148 local terms energy: -201.467617 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -58.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -420.698567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.698567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.698567 (E_RNA) where: Base-Base interactions energy: -256.103 where: short stacking energy: -117.326 Base-Backbone interact. energy: -1.144 local terms energy: -163.451466 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -21.293 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: 420 Temperature: 1.250000 Total energy: -276.671192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.671192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.671192 (E_RNA) where: Base-Base interactions energy: -128.043 where: short stacking energy: -81.636 Base-Backbone interact. energy: -0.002 local terms energy: -148.625998 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -22.644 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: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -210.857553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.857553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.857553 (E_RNA) where: Base-Base interactions energy: -82.130 where: short stacking energy: -75.520 Base-Backbone interact. energy: -0.803 local terms energy: -127.923906 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: 2.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -223.724743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.724743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.724743 (E_RNA) where: Base-Base interactions energy: -85.802 where: short stacking energy: -81.139 Base-Backbone interact. energy: 1.797 local terms energy: -139.719467 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -14.333 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: 421 Temperature: 0.900000 Total energy: -795.768208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.768208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.768208 (E_RNA) where: Base-Base interactions energy: -542.104 where: short stacking energy: -241.960 Base-Backbone interact. energy: -0.613 local terms energy: -253.051086 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -36.577 tors. eta vs tors. theta energy: -78.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -759.646962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.646962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.646962 (E_RNA) where: Base-Base interactions energy: -516.037 where: short stacking energy: -219.986 Base-Backbone interact. energy: -0.917 local terms energy: -242.692911 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -72.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -684.190038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.190038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.190038 (E_RNA) where: Base-Base interactions energy: -452.452 where: short stacking energy: -211.849 Base-Backbone interact. energy: -0.798 local terms energy: -230.939798 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -62.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -647.198704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.198704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.198704 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -183.202 Base-Backbone interact. energy: -1.101 local terms energy: -205.410761 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -53.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -625.138557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.138557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.138557 (E_RNA) where: Base-Base interactions energy: -414.751 where: short stacking energy: -170.819 Base-Backbone interact. energy: 0.460 local terms energy: -210.847859 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -46.640 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: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -608.029891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.029891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.029891 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -198.458 Base-Backbone interact. energy: -0.962 local terms energy: -205.441123 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -56.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -395.632676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.632676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.632676 (E_RNA) where: Base-Base interactions energy: -236.131 where: short stacking energy: -126.600 Base-Backbone interact. energy: 0.504 local terms energy: -160.005001 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -25.312 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -256.636408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.636408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.636408 (E_RNA) where: Base-Base interactions energy: -106.691 where: short stacking energy: -84.261 Base-Backbone interact. energy: 1.651 local terms energy: -151.596528 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -220.099681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.099681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.099681 (E_RNA) where: Base-Base interactions energy: -92.637 where: short stacking energy: -80.533 Base-Backbone interact. energy: -0.322 local terms energy: -127.141027 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -4.685 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: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -207.333447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.333447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.333447 (E_RNA) where: Base-Base interactions energy: -64.401 where: short stacking energy: -52.296 Base-Backbone interact. energy: -0.975 local terms energy: -141.957460 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: 7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -771.848096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.848096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.848096 (E_RNA) where: Base-Base interactions energy: -526.715 where: short stacking energy: -231.650 Base-Backbone interact. energy: -0.768 local terms energy: -244.365023 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -37.322 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -807.455518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.455518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.455518 (E_RNA) where: Base-Base interactions energy: -544.430 where: short stacking energy: -252.229 Base-Backbone interact. energy: -0.871 local terms energy: -262.155018 where: bonds (distance) C4'-P energy: -47.121 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -73.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -661.603441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.603441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.603441 (E_RNA) where: Base-Base interactions energy: -460.550 where: short stacking energy: -192.871 Base-Backbone interact. energy: -0.381 local terms energy: -200.672868 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -655.297456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.297456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.297456 (E_RNA) where: Base-Base interactions energy: -440.070 where: short stacking energy: -204.919 Base-Backbone interact. energy: -0.486 local terms energy: -214.742196 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -605.536700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.536700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.536700 (E_RNA) where: Base-Base interactions energy: -404.381 where: short stacking energy: -179.135 Base-Backbone interact. energy: 0.063 local terms energy: -201.218576 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -46.594 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -606.378319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.378319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378319 (E_RNA) where: Base-Base interactions energy: -395.221 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.927 local terms energy: -210.230094 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -387.678653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.678653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.678653 (E_RNA) where: Base-Base interactions energy: -220.749 where: short stacking energy: -125.353 Base-Backbone interact. energy: -1.617 local terms energy: -165.312304 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -238.470311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.470311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.470311 (E_RNA) where: Base-Base interactions energy: -91.224 where: short stacking energy: -81.867 Base-Backbone interact. energy: -0.594 local terms energy: -146.652672 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -208.538725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.538725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.538725 (E_RNA) where: Base-Base interactions energy: -61.710 where: short stacking energy: -56.826 Base-Backbone interact. energy: 1.991 local terms energy: -148.819767 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: 2.825 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: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -177.299143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.299143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.299143 (E_RNA) where: Base-Base interactions energy: -45.037 where: short stacking energy: -36.756 Base-Backbone interact. energy: 0.616 local terms energy: -132.877410 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: 9.779 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: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -789.799504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.799504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.799504 (E_RNA) where: Base-Base interactions energy: -527.226 where: short stacking energy: -224.095 Base-Backbone interact. energy: -2.535 local terms energy: -260.039115 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -70.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -807.468098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.468098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.468098 (E_RNA) where: Base-Base interactions energy: -545.908 where: short stacking energy: -248.359 Base-Backbone interact. energy: -0.577 local terms energy: -260.983041 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -78.231 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: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -676.873821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.873821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.873821 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -204.323 Base-Backbone interact. energy: 2.954 local terms energy: -236.491956 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -68.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -654.111941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.111941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.111941 (E_RNA) where: Base-Base interactions energy: -432.770 where: short stacking energy: -185.750 Base-Backbone interact. energy: -0.371 local terms energy: -220.970709 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -641.498269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.498269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.498269 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -188.421 Base-Backbone interact. energy: -1.399 local terms energy: -211.173606 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -33.872 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: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -579.044222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.044222 (E_RNA) where: Base-Base interactions energy: -378.047 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.662 local terms energy: -200.335875 where: bonds (distance) C4'-P energy: -44.319 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -386.723414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.723414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.723414 (E_RNA) where: Base-Base interactions energy: -235.967 where: short stacking energy: -110.469 Base-Backbone interact. energy: -1.047 local terms energy: -149.710047 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -18.828 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: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -216.990941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.990941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.990941 (E_RNA) where: Base-Base interactions energy: -77.889 where: short stacking energy: -61.720 Base-Backbone interact. energy: -0.592 local terms energy: -138.510468 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: 3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -212.635161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.635161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.635161 (E_RNA) where: Base-Base interactions energy: -94.247 where: short stacking energy: -62.179 Base-Backbone interact. energy: 0.546 local terms energy: -118.933877 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: 5.832 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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -188.412191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.412191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.412191 (E_RNA) where: Base-Base interactions energy: -55.426 where: short stacking energy: -48.196 Base-Backbone interact. energy: -2.199 local terms energy: -130.787064 where: bonds (distance) C4'-P energy: -40.342 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: 11.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -800.011685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.011685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.011685 (E_RNA) where: Base-Base interactions energy: -548.262 where: short stacking energy: -260.332 Base-Backbone interact. energy: -0.306 local terms energy: -251.443726 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -78.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -771.695824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.695824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.695824 (E_RNA) where: Base-Base interactions energy: -518.972 where: short stacking energy: -231.313 Base-Backbone interact. energy: -0.236 local terms energy: -252.487693 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -49.793 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -70.231 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: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -671.063271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.063271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.063271 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -190.815 Base-Backbone interact. energy: 0.263 local terms energy: -239.204144 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -56.953 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -675.529116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.529116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.529116 (E_RNA) where: Base-Base interactions energy: -446.699 where: short stacking energy: -202.211 Base-Backbone interact. energy: -0.610 local terms energy: -228.220432 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -631.665364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.665364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.665364 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -195.338 Base-Backbone interact. energy: -0.705 local terms energy: -207.666068 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -51.893 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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -589.499685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.499685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.499685 (E_RNA) where: Base-Base interactions energy: -394.082 where: short stacking energy: -181.344 Base-Backbone interact. energy: -0.794 local terms energy: -194.623125 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -57.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -390.799640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.799640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.799640 (E_RNA) where: Base-Base interactions energy: -220.900 where: short stacking energy: -113.850 Base-Backbone interact. energy: -1.050 local terms energy: -168.849648 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -216.053991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.053991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.053991 (E_RNA) where: Base-Base interactions energy: -80.748 where: short stacking energy: -72.067 Base-Backbone interact. energy: 3.568 local terms energy: -138.874140 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -223.680647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.680647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.680647 (E_RNA) where: Base-Base interactions energy: -94.441 where: short stacking energy: -91.570 Base-Backbone interact. energy: -2.434 local terms energy: -126.805503 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -196.216456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.216456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.216456 (E_RNA) where: Base-Base interactions energy: -79.144 where: short stacking energy: -67.372 Base-Backbone interact. energy: -0.346 local terms energy: -116.726109 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: 1.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -806.226691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.226691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.226691 (E_RNA) where: Base-Base interactions energy: -540.571 where: short stacking energy: -245.061 Base-Backbone interact. energy: -0.633 local terms energy: -265.022866 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -56.106 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -76.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -738.164731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.164731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.164731 (E_RNA) where: Base-Base interactions energy: -502.570 where: short stacking energy: -225.719 Base-Backbone interact. energy: -1.013 local terms energy: -234.581574 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -63.279 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -663.220268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.220268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.220268 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -197.729 Base-Backbone interact. energy: 4.983 local terms energy: -226.931655 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -672.432677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.432677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.432677 (E_RNA) where: Base-Base interactions energy: -457.785 where: short stacking energy: -202.648 Base-Backbone interact. energy: -0.661 local terms energy: -213.986890 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -57.817 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: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -583.845398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.845398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.845398 (E_RNA) where: Base-Base interactions energy: -386.676 where: short stacking energy: -182.302 Base-Backbone interact. energy: -0.678 local terms energy: -196.491085 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -39.629 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: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -590.177249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.177249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.177249 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -185.634 Base-Backbone interact. energy: -0.993 local terms energy: -190.705503 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -50.947 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: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -409.328639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.328639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.328639 (E_RNA) where: Base-Base interactions energy: -242.760 where: short stacking energy: -112.055 Base-Backbone interact. energy: -0.651 local terms energy: -165.917456 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -16.497 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: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -230.837820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.837820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.837820 (E_RNA) where: Base-Base interactions energy: -80.799 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.628 local terms energy: -149.409876 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -213.501015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.501015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.501015 (E_RNA) where: Base-Base interactions energy: -72.880 where: short stacking energy: -60.939 Base-Backbone interact. energy: -1.033 local terms energy: -139.588663 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: 9.996 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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -201.487317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.487317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.487317 (E_RNA) where: Base-Base interactions energy: -75.845 where: short stacking energy: -52.036 Base-Backbone interact. energy: -0.204 local terms energy: -125.438071 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: 4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -806.707081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.707081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.707081 (E_RNA) where: Base-Base interactions energy: -541.560 where: short stacking energy: -241.415 Base-Backbone interact. energy: -0.469 local terms energy: -264.678383 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -78.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -735.356987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.356987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.356987 (E_RNA) where: Base-Base interactions energy: -494.148 where: short stacking energy: -215.269 Base-Backbone interact. energy: -0.672 local terms energy: -240.536954 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -698.403177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.403177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.403177 (E_RNA) where: Base-Base interactions energy: -468.152 where: short stacking energy: -217.698 Base-Backbone interact. energy: -1.127 local terms energy: -229.124514 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -64.457 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -646.953846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.953846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.953846 (E_RNA) where: Base-Base interactions energy: -431.171 where: short stacking energy: -187.502 Base-Backbone interact. energy: -1.125 local terms energy: -214.657618 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -52.989 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: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -625.942487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.942487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.942487 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -182.499 Base-Backbone interact. energy: 0.632 local terms energy: -225.305121 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -575.768693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.768693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.768693 (E_RNA) where: Base-Base interactions energy: -385.044 where: short stacking energy: -175.694 Base-Backbone interact. energy: -0.853 local terms energy: -189.872448 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -403.441579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.441579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.441579 (E_RNA) where: Base-Base interactions energy: -232.982 where: short stacking energy: -124.574 Base-Backbone interact. energy: 0.600 local terms energy: -171.059628 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -242.225946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.225946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.225946 (E_RNA) where: Base-Base interactions energy: -98.461 where: short stacking energy: -72.519 Base-Backbone interact. energy: -0.199 local terms energy: -143.566617 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -216.631998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.631998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.631998 (E_RNA) where: Base-Base interactions energy: -85.768 where: short stacking energy: -83.116 Base-Backbone interact. energy: 0.479 local terms energy: -131.342783 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -202.580430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.580430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.580430 (E_RNA) where: Base-Base interactions energy: -97.627 where: short stacking energy: -65.770 Base-Backbone interact. energy: 7.040 local terms energy: -111.993254 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: 6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -815.168393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.168393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.168393 (E_RNA) where: Base-Base interactions energy: -563.942 where: short stacking energy: -258.175 Base-Backbone interact. energy: 0.789 local terms energy: -252.015757 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -54.427 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -75.814 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: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -736.496821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.496821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.496821 (E_RNA) where: Base-Base interactions energy: -494.300 where: short stacking energy: -215.573 Base-Backbone interact. energy: -0.054 local terms energy: -242.142826 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -54.512 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -703.049739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.049739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.049739 (E_RNA) where: Base-Base interactions energy: -461.524 where: short stacking energy: -210.182 Base-Backbone interact. energy: -0.219 local terms energy: -241.306992 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -66.673 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: 427 Temperature: 1.050000 Total energy: -639.149993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.149993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.149993 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -199.772 Base-Backbone interact. energy: -0.004 local terms energy: -209.917783 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -639.413390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.413390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.413390 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -192.637 Base-Backbone interact. energy: -0.879 local terms energy: -215.577153 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -575.707667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.707667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.707667 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -184.862 Base-Backbone interact. energy: -1.127 local terms energy: -189.428346 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -450.826234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.826234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.826234 (E_RNA) where: Base-Base interactions energy: -272.715 where: short stacking energy: -122.702 Base-Backbone interact. energy: 3.724 local terms energy: -181.835480 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -262.737722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.737722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.737722 (E_RNA) where: Base-Base interactions energy: -138.756 where: short stacking energy: -81.646 Base-Backbone interact. energy: -1.040 local terms energy: -122.941729 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -221.567124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.567124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.567124 (E_RNA) where: Base-Base interactions energy: -73.323 where: short stacking energy: -73.323 Base-Backbone interact. energy: -0.725 local terms energy: -147.518836 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -213.483202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.483202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.483202 (E_RNA) where: Base-Base interactions energy: -75.181 where: short stacking energy: -67.629 Base-Backbone interact. energy: 2.479 local terms energy: -140.781396 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -811.489778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.489778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.489778 (E_RNA) where: Base-Base interactions energy: -545.785 where: short stacking energy: -256.338 Base-Backbone interact. energy: -0.432 local terms energy: -265.273075 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -80.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -733.782050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.782050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.782050 (E_RNA) where: Base-Base interactions energy: -486.667 where: short stacking energy: -226.459 Base-Backbone interact. energy: -0.442 local terms energy: -246.672922 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -685.175991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.175991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.175991 (E_RNA) where: Base-Base interactions energy: -467.955 where: short stacking energy: -210.526 Base-Backbone interact. energy: 0.711 local terms energy: -217.931347 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -622.933583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.933583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.933583 (E_RNA) where: Base-Base interactions energy: -405.907 where: short stacking energy: -186.935 Base-Backbone interact. energy: 0.651 local terms energy: -217.677192 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -56.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -615.357177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.357177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.357177 (E_RNA) where: Base-Base interactions energy: -399.140 where: short stacking energy: -182.806 Base-Backbone interact. energy: -0.721 local terms energy: -215.496138 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -45.011 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -585.141206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.141206 (E_RNA) where: Base-Base interactions energy: -390.834 where: short stacking energy: -184.089 Base-Backbone interact. energy: -0.711 local terms energy: -193.596784 where: bonds (distance) C4'-P energy: -42.025 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -47.961 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: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -435.906986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.906986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.906986 (E_RNA) where: Base-Base interactions energy: -278.534 where: short stacking energy: -132.577 Base-Backbone interact. energy: 1.382 local terms energy: -158.755061 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -292.314322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.314322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.314322 (E_RNA) where: Base-Base interactions energy: -138.437 where: short stacking energy: -90.096 Base-Backbone interact. energy: -1.169 local terms energy: -152.708116 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -289.169257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.169257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.169257 (E_RNA) where: Base-Base interactions energy: -143.329 where: short stacking energy: -87.925 Base-Backbone interact. energy: -0.347 local terms energy: -145.493823 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -204.153242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.153242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.153242 (E_RNA) where: Base-Base interactions energy: -68.800 where: short stacking energy: -58.950 Base-Backbone interact. energy: -0.902 local terms energy: -134.451757 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -4.117 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: 429 Temperature: 0.900000 Total energy: -803.811329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.811329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.811329 (E_RNA) where: Base-Base interactions energy: -554.347 where: short stacking energy: -246.140 Base-Backbone interact. energy: 0.729 local terms energy: -250.193346 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -77.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -731.104201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.104201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.104201 (E_RNA) where: Base-Base interactions energy: -483.536 where: short stacking energy: -207.800 Base-Backbone interact. energy: -0.302 local terms energy: -247.265927 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -73.666 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -692.223376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.223376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.223376 (E_RNA) where: Base-Base interactions energy: -467.539 where: short stacking energy: -212.812 Base-Backbone interact. energy: -0.681 local terms energy: -224.002977 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -65.285 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -652.391979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.391979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.391979 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -196.565 Base-Backbone interact. energy: -0.225 local terms energy: -220.297070 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -639.733489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.733489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.733489 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -187.225 Base-Backbone interact. energy: -0.174 local terms energy: -206.829760 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -53.534 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: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -549.545209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.545209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.545209 (E_RNA) where: Base-Base interactions energy: -352.317 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.837 local terms energy: -196.391354 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -44.381 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: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -431.531438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.531438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.531438 (E_RNA) where: Base-Base interactions energy: -257.997 where: short stacking energy: -132.785 Base-Backbone interact. energy: -1.328 local terms energy: -172.206217 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -335.051394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.051394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.051394 (E_RNA) where: Base-Base interactions energy: -179.385 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.936 local terms energy: -154.730123 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -276.642145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.642145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.642145 (E_RNA) where: Base-Base interactions energy: -133.918 where: short stacking energy: -73.486 Base-Backbone interact. energy: -2.133 local terms energy: -140.591356 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -4.617 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: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -183.686683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.686683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.686683 (E_RNA) where: Base-Base interactions energy: -56.644 where: short stacking energy: -52.971 Base-Backbone interact. energy: -0.163 local terms energy: -126.879418 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: 8.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -789.242255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.242255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.242255 (E_RNA) where: Base-Base interactions energy: -529.821 where: short stacking energy: -254.503 Base-Backbone interact. energy: 0.364 local terms energy: -259.785073 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -76.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -753.839347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.839347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.839347 (E_RNA) where: Base-Base interactions energy: -502.084 where: short stacking energy: -226.257 Base-Backbone interact. energy: -0.013 local terms energy: -251.741957 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -687.296096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.296096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.296096 (E_RNA) where: Base-Base interactions energy: -465.322 where: short stacking energy: -208.961 Base-Backbone interact. energy: -0.364 local terms energy: -221.610722 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -57.315 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: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -630.178992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.178992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.178992 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -186.931 Base-Backbone interact. energy: -0.349 local terms energy: -214.246478 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -633.661768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.661768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.661768 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -189.246 Base-Backbone interact. energy: -0.398 local terms energy: -208.516608 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -55.848 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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -561.759329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759329 (E_RNA) where: Base-Base interactions energy: -358.121 where: short stacking energy: -164.975 Base-Backbone interact. energy: 0.665 local terms energy: -204.303678 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -456.410565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.410565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.410565 (E_RNA) where: Base-Base interactions energy: -271.051 where: short stacking energy: -110.013 Base-Backbone interact. energy: -0.938 local terms energy: -184.421549 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -339.102770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.102770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.102770 (E_RNA) where: Base-Base interactions energy: -177.521 where: short stacking energy: -85.210 Base-Backbone interact. energy: 0.335 local terms energy: -161.916602 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -242.973929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.973929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.973929 (E_RNA) where: Base-Base interactions energy: -128.238 where: short stacking energy: -61.848 Base-Backbone interact. energy: -1.843 local terms energy: -112.892728 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: 15.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -222.151839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.151839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.151839 (E_RNA) where: Base-Base interactions energy: -70.528 where: short stacking energy: -54.514 Base-Backbone interact. energy: 1.097 local terms energy: -152.720597 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -803.185318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.185318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.185318 (E_RNA) where: Base-Base interactions energy: -543.286 where: short stacking energy: -240.855 Base-Backbone interact. energy: -0.264 local terms energy: -259.635636 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -73.161 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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -746.208499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.208499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.208499 (E_RNA) where: Base-Base interactions energy: -511.707 where: short stacking energy: -225.981 Base-Backbone interact. energy: -0.492 local terms energy: -234.009632 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -67.147 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -697.928495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.928495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.928495 (E_RNA) where: Base-Base interactions energy: -469.868 where: short stacking energy: -211.607 Base-Backbone interact. energy: -0.185 local terms energy: -227.875982 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -639.106894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.106894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.106894 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -185.106 Base-Backbone interact. energy: -1.767 local terms energy: -219.251042 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -632.076887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.076887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.076887 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -205.341 Base-Backbone interact. energy: -0.820 local terms energy: -202.365463 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -541.854809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.854809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.854809 (E_RNA) where: Base-Base interactions energy: -330.741 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.808 local terms energy: -210.306237 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -439.423568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.423568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.423568 (E_RNA) where: Base-Base interactions energy: -263.714 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.806 local terms energy: -174.904330 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -386.825301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.825301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.825301 (E_RNA) where: Base-Base interactions energy: -210.169 where: short stacking energy: -117.700 Base-Backbone interact. energy: -1.186 local terms energy: -175.470297 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -25.854 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: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -233.825007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.825007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.825007 (E_RNA) where: Base-Base interactions energy: -96.217 where: short stacking energy: -80.012 Base-Backbone interact. energy: -0.200 local terms energy: -137.408245 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -239.035445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.035445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.035445 (E_RNA) where: Base-Base interactions energy: -99.048 where: short stacking energy: -61.230 Base-Backbone interact. energy: -0.821 local terms energy: -139.166486 where: bonds (distance) C4'-P energy: -39.394 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -794.973605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.973605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.973605 (E_RNA) where: Base-Base interactions energy: -532.114 where: short stacking energy: -245.077 Base-Backbone interact. energy: -0.665 local terms energy: -262.194612 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -39.699 tors. eta vs tors. theta energy: -81.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -746.445818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.445818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.445818 (E_RNA) where: Base-Base interactions energy: -496.043 where: short stacking energy: -229.486 Base-Backbone interact. energy: -0.236 local terms energy: -250.167092 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -71.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -696.996453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.996453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.996453 (E_RNA) where: Base-Base interactions energy: -468.163 where: short stacking energy: -212.857 Base-Backbone interact. energy: 0.006 local terms energy: -228.839489 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -64.062 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: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -636.332892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.332892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.332892 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -201.405 Base-Backbone interact. energy: -0.135 local terms energy: -222.041382 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -55.577 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: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -634.915607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.915607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.915607 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -183.423 Base-Backbone interact. energy: -0.486 local terms energy: -219.171606 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -54.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -575.453282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.453282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.453282 (E_RNA) where: Base-Base interactions energy: -376.644 where: short stacking energy: -183.050 Base-Backbone interact. energy: -1.836 local terms energy: -196.972361 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -392.246504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.246504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.246504 (E_RNA) where: Base-Base interactions energy: -227.617 where: short stacking energy: -122.665 Base-Backbone interact. energy: 1.193 local terms energy: -165.822605 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -23.503 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: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -333.375492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.375492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.375492 (E_RNA) where: Base-Base interactions energy: -190.501 where: short stacking energy: -94.439 Base-Backbone interact. energy: 2.774 local terms energy: -145.648823 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -13.289 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: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -289.704343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.704343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.704343 (E_RNA) where: Base-Base interactions energy: -140.968 where: short stacking energy: -80.472 Base-Backbone interact. energy: 1.771 local terms energy: -150.507122 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -6.961 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: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -187.078865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.078865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.078865 (E_RNA) where: Base-Base interactions energy: -65.601 where: short stacking energy: -49.183 Base-Backbone interact. energy: -1.549 local terms energy: -119.928940 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: 10.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -821.552357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.552357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.552357 (E_RNA) where: Base-Base interactions energy: -552.263 where: short stacking energy: -247.676 Base-Backbone interact. energy: -0.649 local terms energy: -268.640074 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -80.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -731.626660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.626660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.626660 (E_RNA) where: Base-Base interactions energy: -494.915 where: short stacking energy: -226.105 Base-Backbone interact. energy: -0.942 local terms energy: -235.770192 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -33.954 tors. eta vs tors. theta energy: -63.322 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: 433 Temperature: 1.000000 Total energy: -703.056178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.056178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.056178 (E_RNA) where: Base-Base interactions energy: -482.506 where: short stacking energy: -222.251 Base-Backbone interact. energy: -1.169 local terms energy: -219.381666 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -643.997685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.997685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.997685 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -204.867 Base-Backbone interact. energy: -0.574 local terms energy: -225.275052 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -614.133001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.133001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.133001 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -167.647 Base-Backbone interact. energy: 0.673 local terms energy: -190.729432 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -562.654529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.654529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.654529 (E_RNA) where: Base-Base interactions energy: -366.982 where: short stacking energy: -188.226 Base-Backbone interact. energy: -1.877 local terms energy: -193.794757 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -25.045 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: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -399.481672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.481672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.481672 (E_RNA) where: Base-Base interactions energy: -213.782 where: short stacking energy: -123.402 Base-Backbone interact. energy: -0.987 local terms energy: -184.712839 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -26.186 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -373.964801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.964801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.964801 (E_RNA) where: Base-Base interactions energy: -218.611 where: short stacking energy: -91.884 Base-Backbone interact. energy: -0.896 local terms energy: -154.458431 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -36.122 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -15.909 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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -254.462178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.462178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.462178 (E_RNA) where: Base-Base interactions energy: -149.682 where: short stacking energy: -94.654 Base-Backbone interact. energy: -0.157 local terms energy: -104.622735 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: 6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -202.745964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.745964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.745964 (E_RNA) where: Base-Base interactions energy: -63.755 where: short stacking energy: -47.661 Base-Backbone interact. energy: 0.125 local terms energy: -139.116236 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -2.318 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: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -816.127950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.127950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.127950 (E_RNA) where: Base-Base interactions energy: -546.846 where: short stacking energy: -253.435 Base-Backbone interact. energy: 0.026 local terms energy: -269.307879 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -81.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -734.373619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.373619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.373619 (E_RNA) where: Base-Base interactions energy: -486.631 where: short stacking energy: -232.692 Base-Backbone interact. energy: -0.226 local terms energy: -247.516391 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -70.598 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: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -682.300957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.300957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.300957 (E_RNA) where: Base-Base interactions energy: -460.158 where: short stacking energy: -217.571 Base-Backbone interact. energy: -1.693 local terms energy: -220.449600 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -57.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -615.954733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.954733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.954733 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -179.273 Base-Backbone interact. energy: -0.566 local terms energy: -218.669577 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -622.663512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.663512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.663512 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -195.099 Base-Backbone interact. energy: -0.884 local terms energy: -210.174227 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -557.815673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.815673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.815673 (E_RNA) where: Base-Base interactions energy: -364.591 where: short stacking energy: -152.626 Base-Backbone interact. energy: 0.967 local terms energy: -194.190917 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -36.727 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: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -442.802418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.802418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.802418 (E_RNA) where: Base-Base interactions energy: -279.824 where: short stacking energy: -114.611 Base-Backbone interact. energy: -1.329 local terms energy: -161.650126 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -340.683274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.683274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.683274 (E_RNA) where: Base-Base interactions energy: -189.532 where: short stacking energy: -101.240 Base-Backbone interact. energy: 2.747 local terms energy: -153.898097 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -278.398517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.398517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.398517 (E_RNA) where: Base-Base interactions energy: -128.144 where: short stacking energy: -87.548 Base-Backbone interact. energy: -0.600 local terms energy: -149.654395 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -29.322 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: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -228.558112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.558112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.558112 (E_RNA) where: Base-Base interactions energy: -92.810 where: short stacking energy: -72.416 Base-Backbone interact. energy: -0.645 local terms energy: -135.103704 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -1.027 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -791.203384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.203384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.203384 (E_RNA) where: Base-Base interactions energy: -541.232 where: short stacking energy: -233.321 Base-Backbone interact. energy: -0.352 local terms energy: -249.619453 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -77.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -730.662906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.662906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.662906 (E_RNA) where: Base-Base interactions energy: -483.822 where: short stacking energy: -216.935 Base-Backbone interact. energy: -1.879 local terms energy: -244.962484 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -65.581 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: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -696.127839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.127839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.127839 (E_RNA) where: Base-Base interactions energy: -464.085 where: short stacking energy: -211.142 Base-Backbone interact. energy: -0.393 local terms energy: -231.649902 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -58.445 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -648.965554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.965554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.965554 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -210.353 Base-Backbone interact. energy: -0.316 local terms energy: -216.437134 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -63.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -609.084374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.084374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.084374 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -186.869 Base-Backbone interact. energy: 2.519 local terms energy: -191.932944 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -565.690074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.690074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.690074 (E_RNA) where: Base-Base interactions energy: -375.903 where: short stacking energy: -166.185 Base-Backbone interact. energy: -1.930 local terms energy: -187.856761 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -22.208 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: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -475.836242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.836242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.836242 (E_RNA) where: Base-Base interactions energy: -315.532 where: short stacking energy: -147.697 Base-Backbone interact. energy: -1.208 local terms energy: -159.095480 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -33.826 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -348.561981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.561981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.561981 (E_RNA) where: Base-Base interactions energy: -192.772 where: short stacking energy: -106.371 Base-Backbone interact. energy: -0.576 local terms energy: -155.213943 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -17.255 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: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -292.897320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.897320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.897320 (E_RNA) where: Base-Base interactions energy: -146.703 where: short stacking energy: -95.663 Base-Backbone interact. energy: -1.180 local terms energy: -145.013733 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -207.747510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.747510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.747510 (E_RNA) where: Base-Base interactions energy: -71.305 where: short stacking energy: -45.223 Base-Backbone interact. energy: -0.544 local terms energy: -135.898976 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -788.409426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.409426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.409426 (E_RNA) where: Base-Base interactions energy: -526.223 where: short stacking energy: -233.874 Base-Backbone interact. energy: -0.968 local terms energy: -261.218241 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -50.361 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -79.679 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: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -726.335350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.335350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.335350 (E_RNA) where: Base-Base interactions energy: -490.282 where: short stacking energy: -226.001 Base-Backbone interact. energy: -0.318 local terms energy: -235.735770 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -63.523 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: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -695.969154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.969154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.969154 (E_RNA) where: Base-Base interactions energy: -469.504 where: short stacking energy: -206.534 Base-Backbone interact. energy: -0.625 local terms energy: -225.840127 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -57.750 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: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -654.691402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.691402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.691402 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -217.301 Base-Backbone interact. energy: -1.540 local terms energy: -221.607522 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -60.405 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: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -609.005941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.005941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.005941 (E_RNA) where: Base-Base interactions energy: -398.096 where: short stacking energy: -194.800 Base-Backbone interact. energy: 0.002 local terms energy: -210.911864 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -56.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -544.031835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.031835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.031835 (E_RNA) where: Base-Base interactions energy: -344.024 where: short stacking energy: -169.568 Base-Backbone interact. energy: 1.551 local terms energy: -201.558344 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -500.747619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.747619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.747619 (E_RNA) where: Base-Base interactions energy: -319.193 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.516 local terms energy: -181.038738 where: bonds (distance) C4'-P energy: -39.687 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -35.195 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: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -380.985486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.985486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.985486 (E_RNA) where: Base-Base interactions energy: -215.846 where: short stacking energy: -90.522 Base-Backbone interact. energy: 2.693 local terms energy: -167.832452 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -30.054 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -279.036098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.036098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.036098 (E_RNA) where: Base-Base interactions energy: -133.432 where: short stacking energy: -78.110 Base-Backbone interact. energy: 1.056 local terms energy: -146.659823 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -2.188 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: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -205.891837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.891837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.891837 (E_RNA) where: Base-Base interactions energy: -87.539 where: short stacking energy: -56.436 Base-Backbone interact. energy: -1.101 local terms energy: -117.251798 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: 4.132 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: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -797.072664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.072664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.072664 (E_RNA) where: Base-Base interactions energy: -549.890 where: short stacking energy: -255.911 Base-Backbone interact. energy: -0.296 local terms energy: -246.886695 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -75.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -727.566266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.566266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.566266 (E_RNA) where: Base-Base interactions energy: -491.305 where: short stacking energy: -220.447 Base-Backbone interact. energy: -0.610 local terms energy: -235.651020 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -61.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -677.098961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.098961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.098961 (E_RNA) where: Base-Base interactions energy: -453.741 where: short stacking energy: -209.091 Base-Backbone interact. energy: -1.020 local terms energy: -222.337603 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -58.388 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -625.248930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.248930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.248930 (E_RNA) where: Base-Base interactions energy: -412.409 where: short stacking energy: -193.751 Base-Backbone interact. energy: -0.046 local terms energy: -212.794098 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -54.691 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -629.778397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.778397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.778397 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -178.713 Base-Backbone interact. energy: 0.428 local terms energy: -208.157829 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -509.714740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.714740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.714740 (E_RNA) where: Base-Base interactions energy: -330.109 where: short stacking energy: -153.136 Base-Backbone interact. energy: 0.732 local terms energy: -180.337296 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -26.953 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: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -549.297840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.297840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.297840 (E_RNA) where: Base-Base interactions energy: -357.078 where: short stacking energy: -165.854 Base-Backbone interact. energy: 0.053 local terms energy: -192.272170 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -40.689 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: 437 Temperature: 1.250000 Total energy: -375.500468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.500468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.500468 (E_RNA) where: Base-Base interactions energy: -221.350 where: short stacking energy: -107.306 Base-Backbone interact. energy: 0.293 local terms energy: -154.443956 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -37.736 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -13.901 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: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -270.412056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.412056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.412056 (E_RNA) where: Base-Base interactions energy: -133.044 where: short stacking energy: -75.778 Base-Backbone interact. energy: -0.210 local terms energy: -137.158355 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -217.554344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.554344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.554344 (E_RNA) where: Base-Base interactions energy: -79.787 where: short stacking energy: -70.852 Base-Backbone interact. energy: 1.337 local terms energy: -139.104521 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -9.532 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: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -796.507586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.507586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.507586 (E_RNA) where: Base-Base interactions energy: -540.271 where: short stacking energy: -254.774 Base-Backbone interact. energy: -1.028 local terms energy: -255.208073 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -79.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -745.846475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.846475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.846475 (E_RNA) where: Base-Base interactions energy: -494.016 where: short stacking energy: -222.063 Base-Backbone interact. energy: 0.175 local terms energy: -252.004957 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -39.941 tors. eta vs tors. theta energy: -69.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -694.019519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.019519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.019519 (E_RNA) where: Base-Base interactions energy: -465.783 where: short stacking energy: -211.939 Base-Backbone interact. energy: -0.026 local terms energy: -228.210468 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -58.226 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -57.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -626.395230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.395230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.395230 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -192.353 Base-Backbone interact. energy: -0.676 local terms energy: -216.440848 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -58.677 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: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -633.210538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.210538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.210538 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -201.746 Base-Backbone interact. energy: -0.104 local terms energy: -206.292089 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -528.633818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.633818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.633818 (E_RNA) where: Base-Base interactions energy: -335.959 where: short stacking energy: -156.976 Base-Backbone interact. energy: -1.159 local terms energy: -191.516507 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -47.319 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: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -559.003757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.003757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.003757 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.571 local terms energy: -191.449851 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -42.418 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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -361.313148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.313148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.313148 (E_RNA) where: Base-Base interactions energy: -229.190 where: short stacking energy: -101.150 Base-Backbone interact. energy: 0.915 local terms energy: -133.038665 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -251.974228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.974228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.974228 (E_RNA) where: Base-Base interactions energy: -105.274 where: short stacking energy: -86.428 Base-Backbone interact. energy: -0.390 local terms energy: -146.310185 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -23.829 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: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -205.514898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.514898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.514898 (E_RNA) where: Base-Base interactions energy: -84.803 where: short stacking energy: -65.422 Base-Backbone interact. energy: 0.563 local terms energy: -121.275144 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -4.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -806.833139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.833139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.833139 (E_RNA) where: Base-Base interactions energy: -531.565 where: short stacking energy: -242.667 Base-Backbone interact. energy: -0.642 local terms energy: -274.626214 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -53.875 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -78.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -703.457353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.457353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.457353 (E_RNA) where: Base-Base interactions energy: -471.762 where: short stacking energy: -218.350 Base-Backbone interact. energy: -0.324 local terms energy: -231.370897 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -68.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -716.539006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.539006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.539006 (E_RNA) where: Base-Base interactions energy: -476.488 where: short stacking energy: -203.505 Base-Backbone interact. energy: -1.418 local terms energy: -238.633309 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -52.819 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -62.214 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: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -655.205046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.205046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.205046 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -192.672 Base-Backbone interact. energy: 0.495 local terms energy: -221.981932 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -53.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -648.373124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.373124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.373124 (E_RNA) where: Base-Base interactions energy: -432.969 where: short stacking energy: -204.381 Base-Backbone interact. energy: -0.607 local terms energy: -214.797075 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -60.144 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: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -529.481871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.481871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.481871 (E_RNA) where: Base-Base interactions energy: -349.569 where: short stacking energy: -178.144 Base-Backbone interact. energy: 0.474 local terms energy: -180.386220 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -519.693579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.693579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.693579 (E_RNA) where: Base-Base interactions energy: -342.048 where: short stacking energy: -149.293 Base-Backbone interact. energy: 4.516 local terms energy: -182.162011 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -39.390 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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -331.831737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.831737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.831737 (E_RNA) where: Base-Base interactions energy: -161.266 where: short stacking energy: -84.075 Base-Backbone interact. energy: 0.122 local terms energy: -170.687612 where: bonds (distance) C4'-P energy: -47.981 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -200.919273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.919273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.919273 (E_RNA) where: Base-Base interactions energy: -76.201 where: short stacking energy: -69.964 Base-Backbone interact. energy: 0.182 local terms energy: -124.900982 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: 6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -201.898025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.898025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.898025 (E_RNA) where: Base-Base interactions energy: -72.093 where: short stacking energy: -59.352 Base-Backbone interact. energy: 1.778 local terms energy: -131.582231 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -805.283073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.283073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.283073 (E_RNA) where: Base-Base interactions energy: -539.229 where: short stacking energy: -244.807 Base-Backbone interact. energy: -0.548 local terms energy: -265.505565 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -42.636 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -81.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -723.789626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.789626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.789626 (E_RNA) where: Base-Base interactions energy: -472.619 where: short stacking energy: -232.480 Base-Backbone interact. energy: -0.687 local terms energy: -250.484463 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -69.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -709.271687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.271687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.271687 (E_RNA) where: Base-Base interactions energy: -479.179 where: short stacking energy: -223.159 Base-Backbone interact. energy: -1.615 local terms energy: -228.477583 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -61.622 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: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -658.720494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.720494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.720494 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -202.276 Base-Backbone interact. energy: -0.854 local terms energy: -230.735022 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -56.027 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: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -641.093800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.093800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.093800 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -179.426 Base-Backbone interact. energy: -0.527 local terms energy: -226.285024 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -570.053810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053810 (E_RNA) where: Base-Base interactions energy: -381.717 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.233 local terms energy: -188.103412 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -549.356376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.356376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.356376 (E_RNA) where: Base-Base interactions energy: -349.461 where: short stacking energy: -158.590 Base-Backbone interact. energy: 0.153 local terms energy: -200.048199 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -32.373 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: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -385.101332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.101332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.101332 (E_RNA) where: Base-Base interactions energy: -226.024 where: short stacking energy: -108.362 Base-Backbone interact. energy: 0.659 local terms energy: -159.736368 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -20.303 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: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -269.908357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.908357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.908357 (E_RNA) where: Base-Base interactions energy: -145.932 where: short stacking energy: -74.880 Base-Backbone interact. energy: -0.743 local terms energy: -123.233807 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -189.206905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.206905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.206905 (E_RNA) where: Base-Base interactions energy: -75.375 where: short stacking energy: -59.974 Base-Backbone interact. energy: -0.760 local terms energy: -113.071985 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -25.065 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: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -796.711666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.711666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.711666 (E_RNA) where: Base-Base interactions energy: -537.176 where: short stacking energy: -246.368 Base-Backbone interact. energy: -0.391 local terms energy: -259.145015 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -76.590 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -736.530637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.530637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.530637 (E_RNA) where: Base-Base interactions energy: -500.887 where: short stacking energy: -211.187 Base-Backbone interact. energy: -0.810 local terms energy: -234.833872 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -695.364055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.364055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.364055 (E_RNA) where: Base-Base interactions energy: -470.480 where: short stacking energy: -215.028 Base-Backbone interact. energy: -1.023 local terms energy: -223.860466 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -61.399 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: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -643.589646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.589646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.589646 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -191.563 Base-Backbone interact. energy: 0.654 local terms energy: -230.167430 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -635.512593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.512593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.512593 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -198.841 Base-Backbone interact. energy: -0.443 local terms energy: -215.306012 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -57.729 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: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -576.130075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.130075 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -175.931 Base-Backbone interact. energy: -0.235 local terms energy: -206.561078 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -576.023762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.023762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.023762 (E_RNA) where: Base-Base interactions energy: -371.972 where: short stacking energy: -170.096 Base-Backbone interact. energy: -1.891 local terms energy: -202.160651 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -352.421818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.421818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.421818 (E_RNA) where: Base-Base interactions energy: -200.587 where: short stacking energy: -93.969 Base-Backbone interact. energy: -2.436 local terms energy: -149.399166 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -16.498 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: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -287.472357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.472357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.472357 (E_RNA) where: Base-Base interactions energy: -142.511 where: short stacking energy: -78.946 Base-Backbone interact. energy: -0.699 local terms energy: -144.262247 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -9.612 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: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -223.075910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.075910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.075910 (E_RNA) where: Base-Base interactions energy: -71.541 where: short stacking energy: -57.185 Base-Backbone interact. energy: 0.443 local terms energy: -151.977715 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -756.971643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.971643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.971643 (E_RNA) where: Base-Base interactions energy: -509.681 where: short stacking energy: -234.558 Base-Backbone interact. energy: -0.360 local terms energy: -246.930299 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -772.111559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.111559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.111559 (E_RNA) where: Base-Base interactions energy: -530.036 where: short stacking energy: -235.311 Base-Backbone interact. energy: -0.349 local terms energy: -241.725781 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -50.192 flat angles C4'-P-C4' energy: -45.898 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -77.584 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -698.632197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.632197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.632197 (E_RNA) where: Base-Base interactions energy: -465.234 where: short stacking energy: -219.376 Base-Backbone interact. energy: -0.497 local terms energy: -232.901118 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -64.221 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: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -638.286266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.286266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.286266 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -197.820 Base-Backbone interact. energy: -0.202 local terms energy: -225.934792 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -65.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -652.363097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.363097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.363097 (E_RNA) where: Base-Base interactions energy: -439.116 where: short stacking energy: -199.923 Base-Backbone interact. energy: -0.815 local terms energy: -212.431741 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -60.233 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: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -553.621475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.621475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.621475 (E_RNA) where: Base-Base interactions energy: -358.074 where: short stacking energy: -153.424 Base-Backbone interact. energy: 0.537 local terms energy: -196.084121 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -30.625 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -608.730958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.730958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.730958 (E_RNA) where: Base-Base interactions energy: -403.930 where: short stacking energy: -199.521 Base-Backbone interact. energy: -1.123 local terms energy: -203.678457 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -62.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -346.226997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.226997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.226997 (E_RNA) where: Base-Base interactions energy: -201.032 where: short stacking energy: -88.904 Base-Backbone interact. energy: 0.544 local terms energy: -145.738902 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -37.457 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -5.874 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: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -301.807072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.807072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.807072 (E_RNA) where: Base-Base interactions energy: -175.593 where: short stacking energy: -104.732 Base-Backbone interact. energy: 0.189 local terms energy: -126.403458 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -215.136442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.136442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.136442 (E_RNA) where: Base-Base interactions energy: -91.167 where: short stacking energy: -57.271 Base-Backbone interact. energy: -0.058 local terms energy: -123.911381 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: 7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -746.354247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.354247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.354247 (E_RNA) where: Base-Base interactions energy: -499.074 where: short stacking energy: -229.529 Base-Backbone interact. energy: -0.388 local terms energy: -246.892619 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -68.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -790.111875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.111875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.111875 (E_RNA) where: Base-Base interactions energy: -553.325 where: short stacking energy: -241.249 Base-Backbone interact. energy: -1.261 local terms energy: -235.525470 where: bonds (distance) C4'-P energy: -39.338 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -74.389 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: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -691.729568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.729568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.729568 (E_RNA) where: Base-Base interactions energy: -470.893 where: short stacking energy: -215.371 Base-Backbone interact. energy: -0.222 local terms energy: -220.614827 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -57.943 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: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -644.965391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.965391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.965391 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -191.380 Base-Backbone interact. energy: -0.883 local terms energy: -232.314667 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -57.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -614.401728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.401728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.401728 (E_RNA) where: Base-Base interactions energy: -400.205 where: short stacking energy: -197.630 Base-Backbone interact. energy: -0.338 local terms energy: -213.858529 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -613.662946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.662946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.662946 (E_RNA) where: Base-Base interactions energy: -405.919 where: short stacking energy: -190.134 Base-Backbone interact. energy: -0.333 local terms energy: -207.411234 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -59.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -556.446565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.446565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.446565 (E_RNA) where: Base-Base interactions energy: -359.569 where: short stacking energy: -148.469 Base-Backbone interact. energy: -1.397 local terms energy: -195.480528 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -362.624090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.624090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.624090 (E_RNA) where: Base-Base interactions energy: -217.721 where: short stacking energy: -98.605 Base-Backbone interact. energy: 0.112 local terms energy: -145.015248 where: bonds (distance) C4'-P energy: -33.641 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -281.393511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.393511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.393511 (E_RNA) where: Base-Base interactions energy: -151.988 where: short stacking energy: -73.247 Base-Backbone interact. energy: 2.331 local terms energy: -131.736964 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -183.134499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.134499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.134499 (E_RNA) where: Base-Base interactions energy: -66.770 where: short stacking energy: -60.174 Base-Backbone interact. energy: -0.215 local terms energy: -116.149427 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -4.326 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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -801.326784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.326784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.326784 (E_RNA) where: Base-Base interactions energy: -551.323 where: short stacking energy: -241.152 Base-Backbone interact. energy: -1.061 local terms energy: -248.942351 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -76.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -727.161837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.161837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.161837 (E_RNA) where: Base-Base interactions energy: -496.611 where: short stacking energy: -213.801 Base-Backbone interact. energy: -0.326 local terms energy: -230.224545 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -41.348 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -689.618693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.618693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.618693 (E_RNA) where: Base-Base interactions energy: -467.259 where: short stacking energy: -203.618 Base-Backbone interact. energy: -2.030 local terms energy: -220.329673 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -642.504214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.504214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.504214 (E_RNA) where: Base-Base interactions energy: -409.793 where: short stacking energy: -190.932 Base-Backbone interact. energy: -0.048 local terms energy: -232.663630 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -59.722 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: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -615.595697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.595697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.595697 (E_RNA) where: Base-Base interactions energy: -400.884 where: short stacking energy: -178.882 Base-Backbone interact. energy: -0.365 local terms energy: -214.346415 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -614.383123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.383123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.383123 (E_RNA) where: Base-Base interactions energy: -403.068 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.867 local terms energy: -210.447735 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -56.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -528.327289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.327289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.327289 (E_RNA) where: Base-Base interactions energy: -366.079 where: short stacking energy: -164.219 Base-Backbone interact. energy: 0.521 local terms energy: -162.769381 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -390.418297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.418297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.418297 (E_RNA) where: Base-Base interactions energy: -234.377 where: short stacking energy: -118.048 Base-Backbone interact. energy: -0.389 local terms energy: -155.652877 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -292.239951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.239951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.239951 (E_RNA) where: Base-Base interactions energy: -149.313 where: short stacking energy: -82.334 Base-Backbone interact. energy: -0.201 local terms energy: -142.725476 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -190.962337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.962337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.962337 (E_RNA) where: Base-Base interactions energy: -57.015 where: short stacking energy: -55.047 Base-Backbone interact. energy: -0.964 local terms energy: -132.982587 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: 5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -810.896208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.896208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.896208 (E_RNA) where: Base-Base interactions energy: -562.872 where: short stacking energy: -251.415 Base-Backbone interact. energy: -0.584 local terms energy: -247.439701 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -77.855 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -701.082126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.082126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.082126 (E_RNA) where: Base-Base interactions energy: -481.975 where: short stacking energy: -202.560 Base-Backbone interact. energy: 0.420 local terms energy: -219.527170 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -52.412 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -725.183003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.183003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.183003 (E_RNA) where: Base-Base interactions energy: -491.172 where: short stacking energy: -225.252 Base-Backbone interact. energy: -0.129 local terms energy: -233.882144 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -62.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -628.352036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.352036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.352036 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -196.821 Base-Backbone interact. energy: 2.401 local terms energy: -215.150988 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -60.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -611.825741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.825741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.825741 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -177.116 Base-Backbone interact. energy: -0.891 local terms energy: -216.701687 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -49.368 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -560.683642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.683642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.683642 (E_RNA) where: Base-Base interactions energy: -355.062 where: short stacking energy: -183.200 Base-Backbone interact. energy: -0.213 local terms energy: -205.408613 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -48.925 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: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -560.126805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.126805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.126805 (E_RNA) where: Base-Base interactions energy: -368.670 where: short stacking energy: -150.869 Base-Backbone interact. energy: 0.195 local terms energy: -191.651842 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -40.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -366.597407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.597407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.597407 (E_RNA) where: Base-Base interactions energy: -205.873 where: short stacking energy: -102.941 Base-Backbone interact. energy: -0.119 local terms energy: -160.605900 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -278.190879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.190879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.190879 (E_RNA) where: Base-Base interactions energy: -133.301 where: short stacking energy: -77.532 Base-Backbone interact. energy: -0.612 local terms energy: -144.278611 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -19.019 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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -210.372291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.372291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.372291 (E_RNA) where: Base-Base interactions energy: -97.552 where: short stacking energy: -54.219 Base-Backbone interact. energy: -0.846 local terms energy: -111.973878 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: 2.878 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: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -801.691034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.691034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.691034 (E_RNA) where: Base-Base interactions energy: -546.996 where: short stacking energy: -248.787 Base-Backbone interact. energy: -0.487 local terms energy: -254.208727 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -76.247 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -721.190610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.190610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.190610 (E_RNA) where: Base-Base interactions energy: -491.011 where: short stacking energy: -213.146 Base-Backbone interact. energy: 0.017 local terms energy: -230.196849 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -51.326 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -713.928719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.928719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.928719 (E_RNA) where: Base-Base interactions energy: -481.539 where: short stacking energy: -220.729 Base-Backbone interact. energy: -0.065 local terms energy: -232.324949 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -62.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -633.138247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.138247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.138247 (E_RNA) where: Base-Base interactions energy: -428.119 where: short stacking energy: -184.907 Base-Backbone interact. energy: -0.565 local terms energy: -204.454235 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -59.266 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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -635.949792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.949792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.949792 (E_RNA) where: Base-Base interactions energy: -414.275 where: short stacking energy: -194.169 Base-Backbone interact. energy: -0.099 local terms energy: -221.575986 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -57.878 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: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -623.391351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.391351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.391351 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -190.448 Base-Backbone interact. energy: -0.200 local terms energy: -213.117157 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -538.120261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.120261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.120261 (E_RNA) where: Base-Base interactions energy: -362.001 where: short stacking energy: -170.648 Base-Backbone interact. energy: -0.481 local terms energy: -175.637994 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -352.274255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.274255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.274255 (E_RNA) where: Base-Base interactions energy: -197.120 where: short stacking energy: -86.968 Base-Backbone interact. energy: 0.600 local terms energy: -155.754082 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -275.163615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.163615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.163615 (E_RNA) where: Base-Base interactions energy: -124.166 where: short stacking energy: -77.769 Base-Backbone interact. energy: -0.417 local terms energy: -150.580749 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -1.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -213.228162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.228162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.228162 (E_RNA) where: Base-Base interactions energy: -78.772 where: short stacking energy: -67.033 Base-Backbone interact. energy: -0.713 local terms energy: -133.743465 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: 3.302 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: 447 Temperature: 0.900000 Total energy: -801.979856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.979856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.979856 (E_RNA) where: Base-Base interactions energy: -546.770 where: short stacking energy: -246.913 Base-Backbone interact. energy: -0.125 local terms energy: -255.084595 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -77.679 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: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -715.929494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.929494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.929494 (E_RNA) where: Base-Base interactions energy: -473.508 where: short stacking energy: -216.874 Base-Backbone interact. energy: 2.624 local terms energy: -245.045571 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -62.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -704.606643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.606643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.606643 (E_RNA) where: Base-Base interactions energy: -489.581 where: short stacking energy: -224.282 Base-Backbone interact. energy: -0.168 local terms energy: -214.857793 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -627.499123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.499123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.499123 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -182.074 Base-Backbone interact. energy: -0.484 local terms energy: -207.244852 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -600.145395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.145395 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -168.811 Base-Backbone interact. energy: -0.605 local terms energy: -210.363217 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -30.088 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: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -626.561408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.561408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.561408 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -202.774 Base-Backbone interact. energy: 1.764 local terms energy: -204.751129 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -46.436 flat angles P-C4'-P energy: -28.379 tors. eta vs tors. theta energy: -58.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -510.481989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.481989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.481989 (E_RNA) where: Base-Base interactions energy: -322.704 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.664 local terms energy: -187.114618 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -15.792 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: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -383.838276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.838276 (E_RNA) where: Base-Base interactions energy: -225.300 where: short stacking energy: -103.304 Base-Backbone interact. energy: 2.545 local terms energy: -161.083426 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -266.452045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.452045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.452045 (E_RNA) where: Base-Base interactions energy: -121.899 where: short stacking energy: -75.999 Base-Backbone interact. energy: -1.024 local terms energy: -143.528995 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -198.907944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.907944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.907944 (E_RNA) where: Base-Base interactions energy: -70.267 where: short stacking energy: -58.729 Base-Backbone interact. energy: -0.848 local terms energy: -127.792578 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: 7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -806.370236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.370236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.370236 (E_RNA) where: Base-Base interactions energy: -544.639 where: short stacking energy: -246.428 Base-Backbone interact. energy: -0.482 local terms energy: -261.249723 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -37.023 tors. eta vs tors. theta energy: -80.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -719.531033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.531033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.531033 (E_RNA) where: Base-Base interactions energy: -479.875 where: short stacking energy: -227.984 Base-Backbone interact. energy: -0.271 local terms energy: -239.384982 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -67.948 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: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -717.052145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.052145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.052145 (E_RNA) where: Base-Base interactions energy: -476.071 where: short stacking energy: -214.821 Base-Backbone interact. energy: 0.246 local terms energy: -241.227347 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -68.311 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -623.612025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.612025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.612025 (E_RNA) where: Base-Base interactions energy: -436.729 where: short stacking energy: -185.881 Base-Backbone interact. energy: -0.660 local terms energy: -186.222607 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -624.082111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.082111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.082111 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -197.333 Base-Backbone interact. energy: 0.673 local terms energy: -220.054877 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -609.695507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.695507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.695507 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -169.198 Base-Backbone interact. energy: 1.328 local terms energy: -208.470413 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -49.173 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: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -483.816723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.816723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.816723 (E_RNA) where: Base-Base interactions energy: -312.271 where: short stacking energy: -144.017 Base-Backbone interact. energy: 2.420 local terms energy: -173.965838 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -394.171915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.171915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.171915 (E_RNA) where: Base-Base interactions energy: -240.655 where: short stacking energy: -122.490 Base-Backbone interact. energy: -0.251 local terms energy: -153.265165 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -272.251415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.251415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.251415 (E_RNA) where: Base-Base interactions energy: -132.733 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.643 local terms energy: -138.874940 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -19.304 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: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -207.281615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.281615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.281615 (E_RNA) where: Base-Base interactions energy: -76.530 where: short stacking energy: -58.275 Base-Backbone interact. energy: 0.170 local terms energy: -130.922189 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -10.008 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: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -820.417762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.417762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.417762 (E_RNA) where: Base-Base interactions energy: -548.632 where: short stacking energy: -250.401 Base-Backbone interact. energy: -0.684 local terms energy: -271.101912 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -80.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -722.300972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.300972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.300972 (E_RNA) where: Base-Base interactions energy: -480.190 where: short stacking energy: -224.753 Base-Backbone interact. energy: -0.683 local terms energy: -241.427706 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -64.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -690.089817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.089817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.089817 (E_RNA) where: Base-Base interactions energy: -458.942 where: short stacking energy: -200.193 Base-Backbone interact. energy: -0.666 local terms energy: -230.482412 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -46.985 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -62.295 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -614.365787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.365787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.365787 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -185.513 Base-Backbone interact. energy: -0.695 local terms energy: -204.644597 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -45.174 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: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -568.457674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.457674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.457674 (E_RNA) where: Base-Base interactions energy: -366.549 where: short stacking energy: -189.527 Base-Backbone interact. energy: 0.130 local terms energy: -202.038568 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -53.132 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: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -601.403140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.403140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.403140 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -184.352 Base-Backbone interact. energy: -2.202 local terms energy: -188.388004 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -491.315814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.315814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.315814 (E_RNA) where: Base-Base interactions energy: -311.902 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.179 local terms energy: -179.234329 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -385.629209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.629209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.629209 (E_RNA) where: Base-Base interactions energy: -225.168 where: short stacking energy: -115.338 Base-Backbone interact. energy: -0.428 local terms energy: -160.032840 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -293.932297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.932297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.932297 (E_RNA) where: Base-Base interactions energy: -161.704 where: short stacking energy: -91.100 Base-Backbone interact. energy: -1.499 local terms energy: -130.729034 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -192.369548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.369548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.369548 (E_RNA) where: Base-Base interactions energy: -57.837 where: short stacking energy: -51.552 Base-Backbone interact. energy: 0.949 local terms energy: -135.482082 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -799.161163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.161163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.161163 (E_RNA) where: Base-Base interactions energy: -549.313 where: short stacking energy: -252.586 Base-Backbone interact. energy: -0.726 local terms energy: -249.122181 where: bonds (distance) C4'-P energy: -40.000 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -75.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -696.661150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.661150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.661150 (E_RNA) where: Base-Base interactions energy: -453.674 where: short stacking energy: -213.558 Base-Backbone interact. energy: -0.097 local terms energy: -242.889623 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -55.023 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -62.264 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: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -693.845920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.845920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.845920 (E_RNA) where: Base-Base interactions energy: -473.091 where: short stacking energy: -203.561 Base-Backbone interact. energy: 4.670 local terms energy: -225.424988 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -56.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -636.327641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.327641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.327641 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -186.179 Base-Backbone interact. energy: -1.247 local terms energy: -226.037892 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -650.878461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.878461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.878461 (E_RNA) where: Base-Base interactions energy: -426.933 where: short stacking energy: -185.847 Base-Backbone interact. energy: -0.248 local terms energy: -223.698160 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -57.354 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: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -566.664041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.664041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.664041 (E_RNA) where: Base-Base interactions energy: -342.612 where: short stacking energy: -176.383 Base-Backbone interact. energy: -0.079 local terms energy: -223.972278 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -515.162679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.162679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.162679 (E_RNA) where: Base-Base interactions energy: -328.938 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.933 local terms energy: -185.291787 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -21.380 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: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -399.284344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.284344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.284344 (E_RNA) where: Base-Base interactions energy: -219.022 where: short stacking energy: -103.557 Base-Backbone interact. energy: -1.534 local terms energy: -178.728734 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -259.225962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.225962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.225962 (E_RNA) where: Base-Base interactions energy: -123.595 where: short stacking energy: -66.976 Base-Backbone interact. energy: -0.590 local terms energy: -135.041466 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: 9.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -240.726287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.726287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.726287 (E_RNA) where: Base-Base interactions energy: -121.759 where: short stacking energy: -76.763 Base-Backbone interact. energy: -0.834 local terms energy: -118.133648 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -811.355166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.355166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.355166 (E_RNA) where: Base-Base interactions energy: -550.193 where: short stacking energy: -255.250 Base-Backbone interact. energy: -0.576 local terms energy: -260.586444 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -80.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -716.615353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.615353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.615353 (E_RNA) where: Base-Base interactions energy: -475.390 where: short stacking energy: -201.667 Base-Backbone interact. energy: -0.253 local terms energy: -240.972136 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -64.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -695.725394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.725394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.725394 (E_RNA) where: Base-Base interactions energy: -467.664 where: short stacking energy: -208.325 Base-Backbone interact. energy: 1.301 local terms energy: -229.362863 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -61.219 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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -654.678994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.678994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.678994 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -188.866 Base-Backbone interact. energy: -0.238 local terms energy: -222.568434 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -51.986 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: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -590.141412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.141412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.141412 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -184.279 Base-Backbone interact. energy: 0.247 local terms energy: -197.792655 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -508.347401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.347401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.347401 (E_RNA) where: Base-Base interactions energy: -319.339 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.418 local terms energy: -188.590115 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -512.089560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.089560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.089560 (E_RNA) where: Base-Base interactions energy: -320.430 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.826 local terms energy: -190.832826 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -387.140510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.140510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.140510 (E_RNA) where: Base-Base interactions energy: -226.146 where: short stacking energy: -110.489 Base-Backbone interact. energy: -1.170 local terms energy: -159.824845 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -259.663705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.663705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.663705 (E_RNA) where: Base-Base interactions energy: -114.321 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.732 local terms energy: -144.610731 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -252.375713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.375713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.375713 (E_RNA) where: Base-Base interactions energy: -120.051 where: short stacking energy: -65.956 Base-Backbone interact. energy: 2.057 local terms energy: -134.381896 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: 1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -810.195807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.195807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.195807 (E_RNA) where: Base-Base interactions energy: -548.514 where: short stacking energy: -249.894 Base-Backbone interact. energy: 0.940 local terms energy: -262.621052 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -722.526384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.526384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.526384 (E_RNA) where: Base-Base interactions energy: -483.277 where: short stacking energy: -234.787 Base-Backbone interact. energy: 0.086 local terms energy: -239.335738 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -65.010 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: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -705.265041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.265041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.265041 (E_RNA) where: Base-Base interactions energy: -481.866 where: short stacking energy: -208.955 Base-Backbone interact. energy: -0.434 local terms energy: -222.964958 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -629.803856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.803856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.803856 (E_RNA) where: Base-Base interactions energy: -411.058 where: short stacking energy: -181.566 Base-Backbone interact. energy: 1.075 local terms energy: -219.821064 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -47.141 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -603.865046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.865046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.865046 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -188.965 Base-Backbone interact. energy: -0.085 local terms energy: -205.977061 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -512.926223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.926223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.926223 (E_RNA) where: Base-Base interactions energy: -311.259 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.309 local terms energy: -201.358245 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -34.727 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -490.085066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.085066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.085066 (E_RNA) where: Base-Base interactions energy: -320.874 where: short stacking energy: -149.448 Base-Backbone interact. energy: -0.849 local terms energy: -168.361647 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -335.544704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.544704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.544704 (E_RNA) where: Base-Base interactions energy: -185.032 where: short stacking energy: -94.750 Base-Backbone interact. energy: -2.421 local terms energy: -148.091344 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -9.980 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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -321.346027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.346027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.346027 (E_RNA) where: Base-Base interactions energy: -158.127 where: short stacking energy: -96.480 Base-Backbone interact. energy: 0.938 local terms energy: -164.157632 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -15.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -185.912208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.912208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.912208 (E_RNA) where: Base-Base interactions energy: -68.984 where: short stacking energy: -47.078 Base-Backbone interact. energy: 0.600 local terms energy: -117.527912 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: 6.777 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: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -800.769674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.769674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.769674 (E_RNA) where: Base-Base interactions energy: -552.938 where: short stacking energy: -253.767 Base-Backbone interact. energy: -0.592 local terms energy: -247.238691 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -80.832 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -719.628068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.628068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.628068 (E_RNA) where: Base-Base interactions energy: -495.426 where: short stacking energy: -218.717 Base-Backbone interact. energy: -0.596 local terms energy: -223.606280 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -718.117421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.117421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.117421 (E_RNA) where: Base-Base interactions energy: -472.979 where: short stacking energy: -215.180 Base-Backbone interact. energy: -1.209 local terms energy: -243.929902 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -69.700 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: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -668.513304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.513304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.513304 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -206.324 Base-Backbone interact. energy: -0.719 local terms energy: -237.012811 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -641.476062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.476062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.476062 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -197.989 Base-Backbone interact. energy: -0.147 local terms energy: -225.895930 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -59.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -537.274419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.274419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.274419 (E_RNA) where: Base-Base interactions energy: -355.421 where: short stacking energy: -168.142 Base-Backbone interact. energy: 2.390 local terms energy: -184.242622 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -46.766 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: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -524.706246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.706246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.706246 (E_RNA) where: Base-Base interactions energy: -326.035 where: short stacking energy: -174.961 Base-Backbone interact. energy: -0.030 local terms energy: -198.641358 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -342.946157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.946157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.946157 (E_RNA) where: Base-Base interactions energy: -168.384 where: short stacking energy: -89.730 Base-Backbone interact. energy: -1.706 local terms energy: -172.856346 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -43.086 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -8.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -317.840205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.840205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.840205 (E_RNA) where: Base-Base interactions energy: -182.061 where: short stacking energy: -88.395 Base-Backbone interact. energy: -1.125 local terms energy: -134.654103 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -194.902621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.902621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.902621 (E_RNA) where: Base-Base interactions energy: -81.584 where: short stacking energy: -48.794 Base-Backbone interact. energy: 1.317 local terms energy: -114.635027 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: 5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -811.668507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.668507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.668507 (E_RNA) where: Base-Base interactions energy: -554.206 where: short stacking energy: -245.820 Base-Backbone interact. energy: -1.014 local terms energy: -256.447842 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -76.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -721.072040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.072040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.072040 (E_RNA) where: Base-Base interactions energy: -489.984 where: short stacking energy: -215.252 Base-Backbone interact. energy: -0.306 local terms energy: -230.782842 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -45.872 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -58.383 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -724.076721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.076721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.076721 (E_RNA) where: Base-Base interactions energy: -473.613 where: short stacking energy: -217.823 Base-Backbone interact. energy: -0.658 local terms energy: -249.805720 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -653.641121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.641121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.641121 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -207.556 Base-Backbone interact. energy: -0.655 local terms energy: -233.477923 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -627.764314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.764314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.764314 (E_RNA) where: Base-Base interactions energy: -418.836 where: short stacking energy: -195.983 Base-Backbone interact. energy: -0.375 local terms energy: -208.553796 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -560.652513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.652513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652513 (E_RNA) where: Base-Base interactions energy: -371.095 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.725 local terms energy: -188.831952 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -29.826 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: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -517.860026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.860026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.860026 (E_RNA) where: Base-Base interactions energy: -326.733 where: short stacking energy: -162.172 Base-Backbone interact. energy: 4.326 local terms energy: -195.452278 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -339.434166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.434166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.434166 (E_RNA) where: Base-Base interactions energy: -181.575 where: short stacking energy: -97.707 Base-Backbone interact. energy: -0.572 local terms energy: -157.286848 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -311.985660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.985660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.985660 (E_RNA) where: Base-Base interactions energy: -165.396 where: short stacking energy: -69.497 Base-Backbone interact. energy: -0.573 local terms energy: -146.016277 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -4.921 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: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -190.908594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.908594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.908594 (E_RNA) where: Base-Base interactions energy: -65.088 where: short stacking energy: -46.875 Base-Backbone interact. energy: -3.027 local terms energy: -122.793438 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: 12.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -806.196930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.196930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.196930 (E_RNA) where: Base-Base interactions energy: -551.657 where: short stacking energy: -246.252 Base-Backbone interact. energy: -0.848 local terms energy: -253.692659 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -76.171 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: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -732.322784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.322784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.322784 (E_RNA) where: Base-Base interactions energy: -498.304 where: short stacking energy: -218.572 Base-Backbone interact. energy: -0.650 local terms energy: -233.368910 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -63.557 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: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -707.198538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.198538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.198538 (E_RNA) where: Base-Base interactions energy: -479.474 where: short stacking energy: -209.738 Base-Backbone interact. energy: -0.750 local terms energy: -226.974549 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -62.903 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: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -665.072287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.072287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.072287 (E_RNA) where: Base-Base interactions energy: -448.344 where: short stacking energy: -211.178 Base-Backbone interact. energy: -0.797 local terms energy: -215.931699 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -61.848 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -634.670269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.670269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.670269 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -187.722 Base-Backbone interact. energy: -0.573 local terms energy: -218.233093 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -42.288 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -567.872123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.872123 (E_RNA) where: Base-Base interactions energy: -379.141 where: short stacking energy: -166.627 Base-Backbone interact. energy: 0.830 local terms energy: -189.561500 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -524.933063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.933063 (E_RNA) where: Base-Base interactions energy: -329.156 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.300 local terms energy: -195.477464 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -300.998091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.998091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.998091 (E_RNA) where: Base-Base interactions energy: -165.258 where: short stacking energy: -84.436 Base-Backbone interact. energy: 0.276 local terms energy: -136.016120 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: 2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -314.016627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.016627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.016627 (E_RNA) where: Base-Base interactions energy: -178.165 where: short stacking energy: -93.570 Base-Backbone interact. energy: -0.734 local terms energy: -135.117530 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -41.282 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -14.699 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: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -186.272012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.272012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.272012 (E_RNA) where: Base-Base interactions energy: -66.331 where: short stacking energy: -58.786 Base-Backbone interact. energy: -1.666 local terms energy: -118.275037 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: 2.182 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: 456 Temperature: 0.900000 Total energy: -820.465353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.465353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.465353 (E_RNA) where: Base-Base interactions energy: -548.072 where: short stacking energy: -255.450 Base-Backbone interact. energy: -0.676 local terms energy: -271.717581 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -80.430 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -717.460586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.460586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.460586 (E_RNA) where: Base-Base interactions energy: -477.578 where: short stacking energy: -205.067 Base-Backbone interact. energy: -1.030 local terms energy: -238.852065 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -64.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -701.651672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.651672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.651672 (E_RNA) where: Base-Base interactions energy: -460.839 where: short stacking energy: -219.777 Base-Backbone interact. energy: -0.137 local terms energy: -240.675713 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -68.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -682.927472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.927472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.927472 (E_RNA) where: Base-Base interactions energy: -454.738 where: short stacking energy: -202.109 Base-Backbone interact. energy: -1.144 local terms energy: -227.045383 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -57.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -609.527878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.527878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.527878 (E_RNA) where: Base-Base interactions energy: -414.167 where: short stacking energy: -182.392 Base-Backbone interact. energy: 1.111 local terms energy: -196.471979 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -52.622 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -550.562572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.562572 (E_RNA) where: Base-Base interactions energy: -352.892 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.691 local terms energy: -196.980158 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -34.839 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: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -485.349536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.349536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.349536 (E_RNA) where: Base-Base interactions energy: -296.875 where: short stacking energy: -151.098 Base-Backbone interact. energy: 0.142 local terms energy: -188.616475 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -48.159 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -318.092692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.092692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.092692 (E_RNA) where: Base-Base interactions energy: -152.636 where: short stacking energy: -105.164 Base-Backbone interact. energy: -0.796 local terms energy: -164.661007 where: bonds (distance) C4'-P energy: -40.487 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -289.765992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.765992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.765992 (E_RNA) where: Base-Base interactions energy: -145.419 where: short stacking energy: -84.788 Base-Backbone interact. energy: -1.450 local terms energy: -142.896683 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -225.218737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.218737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.218737 (E_RNA) where: Base-Base interactions energy: -91.522 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.990 local terms energy: -132.706376 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: 2.287 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: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -792.273709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.273709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.273709 (E_RNA) where: Base-Base interactions energy: -535.929 where: short stacking energy: -238.768 Base-Backbone interact. energy: -0.333 local terms energy: -256.012106 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -38.963 tors. eta vs tors. theta energy: -80.915 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: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -717.099119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.099119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.099119 (E_RNA) where: Base-Base interactions energy: -480.966 where: short stacking energy: -227.821 Base-Backbone interact. energy: -0.777 local terms energy: -235.356181 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -65.842 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -667.902287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.902287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.902287 (E_RNA) where: Base-Base interactions energy: -449.185 where: short stacking energy: -192.444 Base-Backbone interact. energy: -0.548 local terms energy: -218.169834 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -684.584873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.584873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.584873 (E_RNA) where: Base-Base interactions energy: -455.143 where: short stacking energy: -202.028 Base-Backbone interact. energy: -0.848 local terms energy: -228.593907 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -51.688 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -56.004 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -610.658741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.658741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.658741 (E_RNA) where: Base-Base interactions energy: -399.189 where: short stacking energy: -188.970 Base-Backbone interact. energy: -0.416 local terms energy: -211.054175 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -49.485 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -535.014221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.014221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.014221 (E_RNA) where: Base-Base interactions energy: -351.716 where: short stacking energy: -171.632 Base-Backbone interact. energy: -1.827 local terms energy: -181.471030 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -526.195054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.195054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.195054 (E_RNA) where: Base-Base interactions energy: -324.186 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.466 local terms energy: -201.543108 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -350.150161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.150161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.150161 (E_RNA) where: Base-Base interactions energy: -181.463 where: short stacking energy: -99.446 Base-Backbone interact. energy: -0.225 local terms energy: -168.462581 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -22.656 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: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -321.034707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.034707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.034707 (E_RNA) where: Base-Base interactions energy: -178.962 where: short stacking energy: -105.246 Base-Backbone interact. energy: 0.008 local terms energy: -142.080771 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -196.734191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.734191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.734191 (E_RNA) where: Base-Base interactions energy: -70.071 where: short stacking energy: -55.148 Base-Backbone interact. energy: -1.213 local terms energy: -125.449929 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: 5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -801.408619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.408619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.408619 (E_RNA) where: Base-Base interactions energy: -542.328 where: short stacking energy: -236.980 Base-Backbone interact. energy: -0.850 local terms energy: -258.230591 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -80.147 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: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -721.046149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.046149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.046149 (E_RNA) where: Base-Base interactions energy: -482.053 where: short stacking energy: -212.741 Base-Backbone interact. energy: -1.347 local terms energy: -237.646706 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -58.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -725.467991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.467991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.467991 (E_RNA) where: Base-Base interactions energy: -476.937 where: short stacking energy: -212.397 Base-Backbone interact. energy: -0.434 local terms energy: -248.096999 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -669.349998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.349998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.349998 (E_RNA) where: Base-Base interactions energy: -446.188 where: short stacking energy: -217.598 Base-Backbone interact. energy: -0.317 local terms energy: -222.845404 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -65.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -578.181341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.181341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.181341 (E_RNA) where: Base-Base interactions energy: -374.552 where: short stacking energy: -179.269 Base-Backbone interact. energy: -0.418 local terms energy: -203.211955 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -609.496576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.496576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496576 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -185.791 Base-Backbone interact. energy: 0.394 local terms energy: -193.069848 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -524.260205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.260205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.260205 (E_RNA) where: Base-Base interactions energy: -342.846 where: short stacking energy: -176.181 Base-Backbone interact. energy: 1.000 local terms energy: -182.414418 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -388.470905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.470905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.470905 (E_RNA) where: Base-Base interactions energy: -208.779 where: short stacking energy: -109.068 Base-Backbone interact. energy: -0.632 local terms energy: -179.059834 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -311.613912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.613912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.613912 (E_RNA) where: Base-Base interactions energy: -166.134 where: short stacking energy: -108.113 Base-Backbone interact. energy: 1.058 local terms energy: -146.537703 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -207.458769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.458769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.458769 (E_RNA) where: Base-Base interactions energy: -76.140 where: short stacking energy: -45.621 Base-Backbone interact. energy: -0.482 local terms energy: -130.836526 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: 8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -816.179195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.179195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.179195 (E_RNA) where: Base-Base interactions energy: -555.622 where: short stacking energy: -254.499 Base-Backbone interact. energy: 0.680 local terms energy: -261.236954 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -83.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -733.839857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.839857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.839857 (E_RNA) where: Base-Base interactions energy: -484.603 where: short stacking energy: -215.730 Base-Backbone interact. energy: -0.822 local terms energy: -248.415006 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -56.628 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -67.429 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: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -684.453817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.453817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.453817 (E_RNA) where: Base-Base interactions energy: -459.782 where: short stacking energy: -199.020 Base-Backbone interact. energy: 0.937 local terms energy: -225.609535 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -46.977 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -56.359 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: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -657.713474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.713474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.713474 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -189.154 Base-Backbone interact. energy: -0.981 local terms energy: -218.568755 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -57.428 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: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -574.224020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.224020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.224020 (E_RNA) where: Base-Base interactions energy: -370.049 where: short stacking energy: -180.318 Base-Backbone interact. energy: -0.150 local terms energy: -204.024333 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -603.251090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251090 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -175.902 Base-Backbone interact. energy: 0.807 local terms energy: -211.105571 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -51.162 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -53.374 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: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -545.469403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.469403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.469403 (E_RNA) where: Base-Base interactions energy: -360.297 where: short stacking energy: -174.668 Base-Backbone interact. energy: -0.349 local terms energy: -184.823810 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -40.417 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -400.470452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.470452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.470452 (E_RNA) where: Base-Base interactions energy: -239.189 where: short stacking energy: -118.713 Base-Backbone interact. energy: -0.205 local terms energy: -161.076523 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -294.092863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.092863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.092863 (E_RNA) where: Base-Base interactions energy: -152.225 where: short stacking energy: -90.570 Base-Backbone interact. energy: -0.890 local terms energy: -140.977446 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -205.001461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.001461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.001461 (E_RNA) where: Base-Base interactions energy: -58.540 where: short stacking energy: -46.944 Base-Backbone interact. energy: -1.065 local terms energy: -145.396868 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: 5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -805.010314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.010314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.010314 (E_RNA) where: Base-Base interactions energy: -539.089 where: short stacking energy: -237.035 Base-Backbone interact. energy: -0.324 local terms energy: -265.596613 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -75.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -746.129871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.129871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.129871 (E_RNA) where: Base-Base interactions energy: -503.894 where: short stacking energy: -224.574 Base-Backbone interact. energy: -1.035 local terms energy: -241.200691 where: bonds (distance) C4'-P energy: -43.938 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -65.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -707.587705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.587705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.587705 (E_RNA) where: Base-Base interactions energy: -479.117 where: short stacking energy: -204.917 Base-Backbone interact. energy: -0.280 local terms energy: -228.190460 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -63.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -653.894232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.894232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.894232 (E_RNA) where: Base-Base interactions energy: -439.338 where: short stacking energy: -198.410 Base-Backbone interact. energy: -0.078 local terms energy: -214.477274 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -63.838 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: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -618.561678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.561678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.561678 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -186.667 Base-Backbone interact. energy: -1.082 local terms energy: -208.449407 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -583.571211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.571211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.571211 (E_RNA) where: Base-Base interactions energy: -376.473 where: short stacking energy: -178.390 Base-Backbone interact. energy: 3.397 local terms energy: -210.494667 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -552.003180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.003180 (E_RNA) where: Base-Base interactions energy: -362.354 where: short stacking energy: -170.809 Base-Backbone interact. energy: -0.467 local terms energy: -189.182106 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -438.392277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.392277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.392277 (E_RNA) where: Base-Base interactions energy: -271.305 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.196 local terms energy: -166.891025 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -27.019 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: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -216.153287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.153287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.153287 (E_RNA) where: Base-Base interactions energy: -91.283 where: short stacking energy: -74.648 Base-Backbone interact. energy: -1.217 local terms energy: -123.653103 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -282.031730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.031730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.031730 (E_RNA) where: Base-Base interactions energy: -146.493 where: short stacking energy: -76.234 Base-Backbone interact. energy: 0.200 local terms energy: -135.738355 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -809.118852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.118852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.118852 (E_RNA) where: Base-Base interactions energy: -553.647 where: short stacking energy: -243.996 Base-Backbone interact. energy: -0.487 local terms energy: -254.985439 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -76.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -753.393699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.393699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.393699 (E_RNA) where: Base-Base interactions energy: -511.318 where: short stacking energy: -236.998 Base-Backbone interact. energy: -0.226 local terms energy: -241.849968 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -52.476 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -705.667762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.667762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.667762 (E_RNA) where: Base-Base interactions energy: -474.570 where: short stacking energy: -200.547 Base-Backbone interact. energy: -0.582 local terms energy: -230.515248 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -58.878 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: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -659.143344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.143344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.143344 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -185.201 Base-Backbone interact. energy: -1.384 local terms energy: -216.738474 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -619.509589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.509589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.509589 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -198.281 Base-Backbone interact. energy: -0.757 local terms energy: -193.232446 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -54.458 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: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -562.460552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.460552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.460552 (E_RNA) where: Base-Base interactions energy: -355.772 where: short stacking energy: -173.112 Base-Backbone interact. energy: -1.367 local terms energy: -205.321685 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -44.031 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: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -536.427184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.427184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.427184 (E_RNA) where: Base-Base interactions energy: -341.952 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.231 local terms energy: -194.244553 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -45.741 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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -405.371634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.371634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.371634 (E_RNA) where: Base-Base interactions energy: -233.074 where: short stacking energy: -110.047 Base-Backbone interact. energy: -1.357 local terms energy: -170.941384 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -225.441385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.441385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.441385 (E_RNA) where: Base-Base interactions energy: -81.368 where: short stacking energy: -66.736 Base-Backbone interact. energy: -0.902 local terms energy: -143.171360 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -3.626 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: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -280.268101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.268101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.268101 (E_RNA) where: Base-Base interactions energy: -139.188 where: short stacking energy: -73.002 Base-Backbone interact. energy: -2.111 local terms energy: -138.969448 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -798.301649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.301649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.301649 (E_RNA) where: Base-Base interactions energy: -544.780 where: short stacking energy: -248.811 Base-Backbone interact. energy: -0.496 local terms energy: -253.026195 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -75.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -749.528258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.528258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.528258 (E_RNA) where: Base-Base interactions energy: -509.111 where: short stacking energy: -233.922 Base-Backbone interact. energy: 1.641 local terms energy: -242.057644 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -67.266 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: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -707.483011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.483011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.483011 (E_RNA) where: Base-Base interactions energy: -478.235 where: short stacking energy: -211.907 Base-Backbone interact. energy: -0.471 local terms energy: -228.777647 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -65.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -695.823785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.823785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.823785 (E_RNA) where: Base-Base interactions energy: -478.244 where: short stacking energy: -218.442 Base-Backbone interact. energy: 0.265 local terms energy: -217.844692 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -60.040 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -634.619299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.619299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.619299 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -198.963 Base-Backbone interact. energy: -0.431 local terms energy: -217.108513 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -58.004 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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -542.248863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.248863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.248863 (E_RNA) where: Base-Base interactions energy: -339.836 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.931 local terms energy: -201.481957 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -549.588694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.588694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.588694 (E_RNA) where: Base-Base interactions energy: -353.119 where: short stacking energy: -175.876 Base-Backbone interact. energy: -1.019 local terms energy: -195.451004 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -55.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -423.624926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.624926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.624926 (E_RNA) where: Base-Base interactions energy: -264.028 where: short stacking energy: -129.545 Base-Backbone interact. energy: -0.571 local terms energy: -159.025340 where: bonds (distance) C4'-P energy: -33.044 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -27.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -295.687503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.687503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.687503 (E_RNA) where: Base-Base interactions energy: -153.051 where: short stacking energy: -81.261 Base-Backbone interact. energy: 0.149 local terms energy: -142.784964 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -200.919537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.919537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.919537 (E_RNA) where: Base-Base interactions energy: -78.715 where: short stacking energy: -64.608 Base-Backbone interact. energy: -0.773 local terms energy: -121.431477 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -5.029 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: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -807.003346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.003346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.003346 (E_RNA) where: Base-Base interactions energy: -549.944 where: short stacking energy: -251.376 Base-Backbone interact. energy: -0.433 local terms energy: -256.625533 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -79.869 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: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -722.446505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.446505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.446505 (E_RNA) where: Base-Base interactions energy: -489.105 where: short stacking energy: -226.353 Base-Backbone interact. energy: -0.860 local terms energy: -232.481049 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -64.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -713.997674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.997674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.997674 (E_RNA) where: Base-Base interactions energy: -470.313 where: short stacking energy: -205.357 Base-Backbone interact. energy: -0.965 local terms energy: -242.719820 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -66.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -685.425620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.425620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.425620 (E_RNA) where: Base-Base interactions energy: -455.121 where: short stacking energy: -179.201 Base-Backbone interact. energy: -0.714 local terms energy: -229.591234 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -55.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -635.251964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.251964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.251964 (E_RNA) where: Base-Base interactions energy: -415.978 where: short stacking energy: -188.812 Base-Backbone interact. energy: -0.471 local terms energy: -218.802697 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -57.558 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: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -548.027491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.027491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.027491 (E_RNA) where: Base-Base interactions energy: -347.519 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.201 local terms energy: -200.308304 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -50.233 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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -559.052959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.052959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.052959 (E_RNA) where: Base-Base interactions energy: -370.786 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.550 local terms energy: -187.716987 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -403.801350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.801350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.801350 (E_RNA) where: Base-Base interactions energy: -242.924 where: short stacking energy: -127.822 Base-Backbone interact. energy: -0.554 local terms energy: -160.323593 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -21.665 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: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -280.122529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.122529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.122529 (E_RNA) where: Base-Base interactions energy: -149.457 where: short stacking energy: -80.244 Base-Backbone interact. energy: -0.699 local terms energy: -129.966292 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -15.907 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: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -227.416785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.416785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.416785 (E_RNA) where: Base-Base interactions energy: -111.638 where: short stacking energy: -87.328 Base-Backbone interact. energy: -1.902 local terms energy: -113.876731 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: 0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -817.863420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.863420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.863420 (E_RNA) where: Base-Base interactions energy: -554.412 where: short stacking energy: -238.175 Base-Backbone interact. energy: 0.151 local terms energy: -263.603183 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -79.031 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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -722.886004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.886004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.886004 (E_RNA) where: Base-Base interactions energy: -483.082 where: short stacking energy: -237.685 Base-Backbone interact. energy: -0.486 local terms energy: -239.318457 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -66.093 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: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -706.497040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.497040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.497040 (E_RNA) where: Base-Base interactions energy: -482.787 where: short stacking energy: -218.182 Base-Backbone interact. energy: -0.286 local terms energy: -223.424187 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -60.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -688.948803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.948803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.948803 (E_RNA) where: Base-Base interactions energy: -457.090 where: short stacking energy: -188.438 Base-Backbone interact. energy: 0.094 local terms energy: -231.952145 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -58.823 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: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -631.601303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.601303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.601303 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -195.587 Base-Backbone interact. energy: 1.659 local terms energy: -208.860672 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -517.857033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.857033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.857033 (E_RNA) where: Base-Base interactions energy: -331.329 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.805 local terms energy: -185.723299 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -538.184586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.184586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.184586 (E_RNA) where: Base-Base interactions energy: -332.121 where: short stacking energy: -168.855 Base-Backbone interact. energy: 3.259 local terms energy: -209.322220 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -39.454 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -414.412392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.412392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.412392 (E_RNA) where: Base-Base interactions energy: -248.980 where: short stacking energy: -140.237 Base-Backbone interact. energy: -2.582 local terms energy: -162.849613 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -298.159666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.159666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.159666 (E_RNA) where: Base-Base interactions energy: -153.260 where: short stacking energy: -89.687 Base-Backbone interact. energy: -0.204 local terms energy: -144.695253 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -196.514133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.514133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.514133 (E_RNA) where: Base-Base interactions energy: -66.858 where: short stacking energy: -60.418 Base-Backbone interact. energy: 0.492 local terms energy: -130.148289 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -6.650 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: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -796.753667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.753667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.753667 (E_RNA) where: Base-Base interactions energy: -537.577 where: short stacking energy: -244.905 Base-Backbone interact. energy: -0.266 local terms energy: -258.910631 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -41.909 tors. eta vs tors. theta energy: -78.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -747.005982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.005982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.005982 (E_RNA) where: Base-Base interactions energy: -510.579 where: short stacking energy: -233.847 Base-Backbone interact. energy: 0.036 local terms energy: -236.463111 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -66.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -711.878179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.878179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.878179 (E_RNA) where: Base-Base interactions energy: -470.843 where: short stacking energy: -214.238 Base-Backbone interact. energy: -0.116 local terms energy: -240.919214 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -68.908 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: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -699.700847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.700847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.700847 (E_RNA) where: Base-Base interactions energy: -482.491 where: short stacking energy: -208.746 Base-Backbone interact. energy: -1.426 local terms energy: -215.784612 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -61.109 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: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -595.915699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.915699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.915699 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -167.225 Base-Backbone interact. energy: -0.760 local terms energy: -207.921044 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -54.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -578.412757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.412757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412757 (E_RNA) where: Base-Base interactions energy: -393.787 where: short stacking energy: -192.087 Base-Backbone interact. energy: -0.918 local terms energy: -183.707656 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -528.200873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.200873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.200873 (E_RNA) where: Base-Base interactions energy: -334.078 where: short stacking energy: -154.716 Base-Backbone interact. energy: -0.410 local terms energy: -193.713082 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -41.142 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -422.505174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.505174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.505174 (E_RNA) where: Base-Base interactions energy: -255.336 where: short stacking energy: -132.660 Base-Backbone interact. energy: 0.248 local terms energy: -167.417282 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -33.600 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: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -339.595427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.595427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.595427 (E_RNA) where: Base-Base interactions energy: -193.067 where: short stacking energy: -100.301 Base-Backbone interact. energy: -0.521 local terms energy: -146.006739 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -189.808905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.808905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.808905 (E_RNA) where: Base-Base interactions energy: -59.992 where: short stacking energy: -53.161 Base-Backbone interact. energy: -1.621 local terms energy: -128.195785 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.525 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: 466 Temperature: 0.900000 Total energy: -800.163343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.163343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.163343 (E_RNA) where: Base-Base interactions energy: -543.261 where: short stacking energy: -259.906 Base-Backbone interact. energy: -0.115 local terms energy: -256.788120 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -48.108 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -80.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -746.486455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.486455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.486455 (E_RNA) where: Base-Base interactions energy: -521.286 where: short stacking energy: -233.477 Base-Backbone interact. energy: -0.429 local terms energy: -224.771708 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -68.304 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -715.146670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.146670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.146670 (E_RNA) where: Base-Base interactions energy: -481.570 where: short stacking energy: -215.868 Base-Backbone interact. energy: -0.669 local terms energy: -232.907471 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -65.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -693.701046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.701046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.701046 (E_RNA) where: Base-Base interactions energy: -478.271 where: short stacking energy: -230.427 Base-Backbone interact. energy: 3.747 local terms energy: -219.176478 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -71.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -626.457102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.457102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.457102 (E_RNA) where: Base-Base interactions energy: -424.405 where: short stacking energy: -193.136 Base-Backbone interact. energy: 0.760 local terms energy: -202.812807 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -620.717610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.717610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.717610 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -187.301 Base-Backbone interact. energy: -1.003 local terms energy: -208.620640 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -537.570813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.570813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.570813 (E_RNA) where: Base-Base interactions energy: -342.443 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.271 local terms energy: -194.856941 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -391.765051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.765051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.765051 (E_RNA) where: Base-Base interactions energy: -253.175 where: short stacking energy: -120.006 Base-Backbone interact. energy: 0.355 local terms energy: -138.944676 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -10.612 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -342.622605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.622605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.622605 (E_RNA) where: Base-Base interactions energy: -202.522 where: short stacking energy: -91.370 Base-Backbone interact. energy: -1.038 local terms energy: -139.062063 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -15.671 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: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -199.882097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.882097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.882097 (E_RNA) where: Base-Base interactions energy: -65.966 where: short stacking energy: -58.739 Base-Backbone interact. energy: -1.505 local terms energy: -132.411086 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -0.479 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: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -813.867828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.867828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.867828 (E_RNA) where: Base-Base interactions energy: -550.892 where: short stacking energy: -239.803 Base-Backbone interact. energy: -0.382 local terms energy: -262.593407 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -74.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -737.024095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.024095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.024095 (E_RNA) where: Base-Base interactions energy: -513.406 where: short stacking energy: -227.472 Base-Backbone interact. energy: 0.684 local terms energy: -224.302388 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -36.397 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -735.360184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.360184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.360184 (E_RNA) where: Base-Base interactions energy: -497.337 where: short stacking energy: -228.012 Base-Backbone interact. energy: -0.289 local terms energy: -237.733617 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -72.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -701.341478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.341478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.341478 (E_RNA) where: Base-Base interactions energy: -470.942 where: short stacking energy: -211.037 Base-Backbone interact. energy: -0.666 local terms energy: -229.733227 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -51.149 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -68.155 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: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -608.028484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.028484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.028484 (E_RNA) where: Base-Base interactions energy: -411.904 where: short stacking energy: -189.944 Base-Backbone interact. energy: -0.610 local terms energy: -195.514530 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -42.624 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: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -618.120921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.120921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.120921 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -186.508 Base-Backbone interact. energy: 1.436 local terms energy: -197.073054 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -516.136628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.136628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.136628 (E_RNA) where: Base-Base interactions energy: -320.234 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.205 local terms energy: -195.698238 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -36.295 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: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -376.924652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.924652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.924652 (E_RNA) where: Base-Base interactions energy: -216.398 where: short stacking energy: -107.941 Base-Backbone interact. energy: -1.152 local terms energy: -159.374279 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -22.560 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: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -357.457480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.457480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.457480 (E_RNA) where: Base-Base interactions energy: -222.634 where: short stacking energy: -101.815 Base-Backbone interact. energy: -1.375 local terms energy: -133.448627 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -6.090 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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -215.080742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.080742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.080742 (E_RNA) where: Base-Base interactions energy: -95.018 where: short stacking energy: -60.317 Base-Backbone interact. energy: -1.111 local terms energy: -118.951831 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: 4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -808.266265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.266265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.266265 (E_RNA) where: Base-Base interactions energy: -555.682 where: short stacking energy: -248.667 Base-Backbone interact. energy: 1.516 local terms energy: -254.100293 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -83.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -734.444248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.444248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.444248 (E_RNA) where: Base-Base interactions energy: -491.083 where: short stacking energy: -220.899 Base-Backbone interact. energy: -1.523 local terms energy: -241.837407 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -736.961406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.961406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.961406 (E_RNA) where: Base-Base interactions energy: -493.199 where: short stacking energy: -241.424 Base-Backbone interact. energy: -0.294 local terms energy: -243.468394 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -73.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -679.809822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.809822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.809822 (E_RNA) where: Base-Base interactions energy: -460.567 where: short stacking energy: -200.903 Base-Backbone interact. energy: -0.588 local terms energy: -218.654498 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -62.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -653.907223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.907223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.907223 (E_RNA) where: Base-Base interactions energy: -438.649 where: short stacking energy: -189.581 Base-Backbone interact. energy: -2.618 local terms energy: -212.639831 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -56.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -576.815145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.815145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.815145 (E_RNA) where: Base-Base interactions energy: -381.032 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.454 local terms energy: -195.329644 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -28.069 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: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -466.526941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.526941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.526941 (E_RNA) where: Base-Base interactions energy: -283.126 where: short stacking energy: -145.479 Base-Backbone interact. energy: -1.067 local terms energy: -182.333819 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -377.936314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.936314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.936314 (E_RNA) where: Base-Base interactions energy: -221.974 where: short stacking energy: -120.339 Base-Backbone interact. energy: 2.156 local terms energy: -158.118467 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -15.768 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: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -375.236683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.236683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.236683 (E_RNA) where: Base-Base interactions energy: -229.504 where: short stacking energy: -112.581 Base-Backbone interact. energy: -1.347 local terms energy: -144.385703 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -192.472748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.472748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.472748 (E_RNA) where: Base-Base interactions energy: -48.700 where: short stacking energy: -45.505 Base-Backbone interact. energy: -0.925 local terms energy: -142.847672 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: 2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -797.685361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.685361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.685361 (E_RNA) where: Base-Base interactions energy: -532.130 where: short stacking energy: -241.120 Base-Backbone interact. energy: -0.955 local terms energy: -264.600834 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -81.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -752.791323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.791323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.791323 (E_RNA) where: Base-Base interactions energy: -495.442 where: short stacking energy: -236.645 Base-Backbone interact. energy: -0.286 local terms energy: -257.063595 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -74.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -745.827774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.827774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.827774 (E_RNA) where: Base-Base interactions energy: -501.172 where: short stacking energy: -222.014 Base-Backbone interact. energy: -1.199 local terms energy: -243.457113 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -71.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -691.103655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.103655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.103655 (E_RNA) where: Base-Base interactions energy: -454.114 where: short stacking energy: -206.322 Base-Backbone interact. energy: -0.548 local terms energy: -236.441777 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -61.246 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -685.247312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.247312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.247312 (E_RNA) where: Base-Base interactions energy: -461.230 where: short stacking energy: -192.314 Base-Backbone interact. energy: -0.750 local terms energy: -223.267729 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -565.416151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.416151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416151 (E_RNA) where: Base-Base interactions energy: -375.484 where: short stacking energy: -157.762 Base-Backbone interact. energy: -1.213 local terms energy: -188.719338 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -38.469 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -473.579159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.579159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.579159 (E_RNA) where: Base-Base interactions energy: -292.974 where: short stacking energy: -151.531 Base-Backbone interact. energy: -1.418 local terms energy: -179.187617 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -401.134867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.134867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.134867 (E_RNA) where: Base-Base interactions energy: -239.012 where: short stacking energy: -112.260 Base-Backbone interact. energy: -0.622 local terms energy: -161.501002 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -19.907 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: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -410.793416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.793416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.793416 (E_RNA) where: Base-Base interactions energy: -229.345 where: short stacking energy: -115.074 Base-Backbone interact. energy: 4.220 local terms energy: -185.668515 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -196.869389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.869389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.869389 (E_RNA) where: Base-Base interactions energy: -69.042 where: short stacking energy: -59.780 Base-Backbone interact. energy: 0.411 local terms energy: -128.237908 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -18.545 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: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -799.900522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.900522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.900522 (E_RNA) where: Base-Base interactions energy: -548.393 where: short stacking energy: -243.439 Base-Backbone interact. energy: -0.592 local terms energy: -250.915404 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -79.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -745.574664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.574664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.574664 (E_RNA) where: Base-Base interactions energy: -498.957 where: short stacking energy: -229.800 Base-Backbone interact. energy: -0.701 local terms energy: -245.916596 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -69.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -693.928429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.928429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.928429 (E_RNA) where: Base-Base interactions energy: -470.025 where: short stacking energy: -193.374 Base-Backbone interact. energy: -0.209 local terms energy: -223.694552 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -52.991 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: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -677.991915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.991915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.991915 (E_RNA) where: Base-Base interactions energy: -466.254 where: short stacking energy: -204.150 Base-Backbone interact. energy: -1.193 local terms energy: -210.544241 where: bonds (distance) C4'-P energy: -38.241 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -55.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -664.903718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.903718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.903718 (E_RNA) where: Base-Base interactions energy: -449.839 where: short stacking energy: -194.637 Base-Backbone interact. energy: -0.745 local terms energy: -214.320475 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -59.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -584.833307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.833307 (E_RNA) where: Base-Base interactions energy: -379.186 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.690 local terms energy: -204.956398 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -431.855966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.855966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.855966 (E_RNA) where: Base-Base interactions energy: -263.661 where: short stacking energy: -125.771 Base-Backbone interact. energy: 1.074 local terms energy: -169.269208 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -21.749 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: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -458.450402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.450402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.450402 (E_RNA) where: Base-Base interactions energy: -281.723 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.537 local terms energy: -176.190585 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -22.002 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -402.147257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.147257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.147257 (E_RNA) where: Base-Base interactions energy: -234.853 where: short stacking energy: -125.599 Base-Backbone interact. energy: -0.524 local terms energy: -166.770438 where: bonds (distance) C4'-P energy: -37.043 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -202.460107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.460107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.460107 (E_RNA) where: Base-Base interactions energy: -83.921 where: short stacking energy: -47.293 Base-Backbone interact. energy: -1.185 local terms energy: -117.353754 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: 3.548 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: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -808.684493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.684493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.684493 (E_RNA) where: Base-Base interactions energy: -536.222 where: short stacking energy: -246.843 Base-Backbone interact. energy: -1.525 local terms energy: -270.937121 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -81.171 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -737.247739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.247739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.247739 (E_RNA) where: Base-Base interactions energy: -500.155 where: short stacking energy: -230.476 Base-Backbone interact. energy: -0.322 local terms energy: -236.770616 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -66.261 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: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -744.176066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.176066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.176066 (E_RNA) where: Base-Base interactions energy: -516.185 where: short stacking energy: -226.822 Base-Backbone interact. energy: -1.824 local terms energy: -226.167436 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -68.151 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: 471 Temperature: 1.050000 Total energy: -704.625293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.625293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.625293 (E_RNA) where: Base-Base interactions energy: -475.592 where: short stacking energy: -193.700 Base-Backbone interact. energy: -0.726 local terms energy: -228.307090 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -63.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -626.345761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.345761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.345761 (E_RNA) where: Base-Base interactions energy: -401.085 where: short stacking energy: -187.281 Base-Backbone interact. energy: -1.014 local terms energy: -224.247280 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -56.644 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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -597.439316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.439316 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -154.081 Base-Backbone interact. energy: -0.321 local terms energy: -221.135402 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -47.634 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: 471 Temperature: 1.200000 Total energy: -445.911363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.911363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.911363 (E_RNA) where: Base-Base interactions energy: -269.233 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.145 local terms energy: -176.533913 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -416.850639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.850639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.850639 (E_RNA) where: Base-Base interactions energy: -250.345 where: short stacking energy: -124.087 Base-Backbone interact. energy: -0.983 local terms energy: -165.522432 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.449 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -355.171176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.171176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.171176 (E_RNA) where: Base-Base interactions energy: -199.339 where: short stacking energy: -111.234 Base-Backbone interact. energy: 3.505 local terms energy: -159.337132 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -210.098316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.098316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.098316 (E_RNA) where: Base-Base interactions energy: -83.352 where: short stacking energy: -58.381 Base-Backbone interact. energy: -0.983 local terms energy: -125.763226 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -4.436 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: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -799.222557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.222557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.222557 (E_RNA) where: Base-Base interactions energy: -532.337 where: short stacking energy: -245.757 Base-Backbone interact. energy: -0.722 local terms energy: -266.163278 where: bonds (distance) C4'-P energy: -52.645 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -76.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -702.872143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.872143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.872143 (E_RNA) where: Base-Base interactions energy: -464.849 where: short stacking energy: -209.304 Base-Backbone interact. energy: -0.100 local terms energy: -237.923292 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -52.101 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -60.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -742.135540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.135540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.135540 (E_RNA) where: Base-Base interactions energy: -517.242 where: short stacking energy: -217.065 Base-Backbone interact. energy: -0.242 local terms energy: -224.651315 where: bonds (distance) C4'-P energy: -42.465 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -699.299401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.299401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.299401 (E_RNA) where: Base-Base interactions energy: -463.470 where: short stacking energy: -198.509 Base-Backbone interact. energy: -0.126 local terms energy: -235.703577 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -65.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -629.784325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.784325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.784325 (E_RNA) where: Base-Base interactions energy: -415.186 where: short stacking energy: -183.796 Base-Backbone interact. energy: -0.357 local terms energy: -214.241313 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -30.782 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: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -579.436601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.436601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.436601 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -173.891 Base-Backbone interact. energy: -1.718 local terms energy: -201.736447 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -52.972 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: 472 Temperature: 1.200000 Total energy: -412.576238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.576238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.576238 (E_RNA) where: Base-Base interactions energy: -239.453 where: short stacking energy: -115.784 Base-Backbone interact. energy: 1.195 local terms energy: -174.317578 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -427.553193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.553193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.553193 (E_RNA) where: Base-Base interactions energy: -270.130 where: short stacking energy: -121.084 Base-Backbone interact. energy: -0.648 local terms energy: -156.774659 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -353.683810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.683810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.683810 (E_RNA) where: Base-Base interactions energy: -208.602 where: short stacking energy: -104.333 Base-Backbone interact. energy: 2.654 local terms energy: -147.736194 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -47.742 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -16.397 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: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -233.169624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.169624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.169624 (E_RNA) where: Base-Base interactions energy: -81.679 where: short stacking energy: -74.936 Base-Backbone interact. energy: 0.385 local terms energy: -151.875786 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -9.048 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: 473 Temperature: 0.900000 Total energy: -804.511085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.511085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.511085 (E_RNA) where: Base-Base interactions energy: -539.756 where: short stacking energy: -237.974 Base-Backbone interact. energy: -0.169 local terms energy: -264.585801 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -77.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -756.226729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.226729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.226729 (E_RNA) where: Base-Base interactions energy: -503.430 where: short stacking energy: -225.217 Base-Backbone interact. energy: -1.195 local terms energy: -251.601961 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -70.754 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: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -698.187887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.187887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.187887 (E_RNA) where: Base-Base interactions energy: -464.536 where: short stacking energy: -190.522 Base-Backbone interact. energy: -0.383 local terms energy: -233.268747 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -55.285 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: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -678.267774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.267774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.267774 (E_RNA) where: Base-Base interactions energy: -474.485 where: short stacking energy: -195.238 Base-Backbone interact. energy: -0.802 local terms energy: -202.980739 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -56.130 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: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -625.246932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.246932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.246932 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -199.361 Base-Backbone interact. energy: -0.091 local terms energy: -219.418726 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -55.268 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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -591.529910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.529910 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -189.144 Base-Backbone interact. energy: -0.420 local terms energy: -180.176776 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -466.644393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.644393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.644393 (E_RNA) where: Base-Base interactions energy: -281.566 where: short stacking energy: -138.835 Base-Backbone interact. energy: -1.526 local terms energy: -183.551806 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -433.846380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.846380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.846380 (E_RNA) where: Base-Base interactions energy: -255.223 where: short stacking energy: -120.485 Base-Backbone interact. energy: 0.129 local terms energy: -178.752222 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -300.450713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.450713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.450713 (E_RNA) where: Base-Base interactions energy: -167.070 where: short stacking energy: -72.091 Base-Backbone interact. energy: -0.367 local terms energy: -133.013469 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -221.676386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.676386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.676386 (E_RNA) where: Base-Base interactions energy: -92.547 where: short stacking energy: -81.918 Base-Backbone interact. energy: -0.985 local terms energy: -128.144010 where: bonds (distance) C4'-P energy: -34.830 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -803.096015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.096015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.096015 (E_RNA) where: Base-Base interactions energy: -533.788 where: short stacking energy: -246.856 Base-Backbone interact. energy: -0.292 local terms energy: -269.016259 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -78.838 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: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -731.466253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.466253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.466253 (E_RNA) where: Base-Base interactions energy: -489.860 where: short stacking energy: -218.106 Base-Backbone interact. energy: -1.026 local terms energy: -240.579984 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -694.654996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.654996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.654996 (E_RNA) where: Base-Base interactions energy: -477.045 where: short stacking energy: -213.295 Base-Backbone interact. energy: -0.366 local terms energy: -217.243513 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -58.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -683.405404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.405404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.405404 (E_RNA) where: Base-Base interactions energy: -453.554 where: short stacking energy: -200.001 Base-Backbone interact. energy: -0.543 local terms energy: -229.308466 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -62.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -610.759805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.759805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.759805 (E_RNA) where: Base-Base interactions energy: -420.374 where: short stacking energy: -178.122 Base-Backbone interact. energy: -0.853 local terms energy: -189.532395 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -600.453626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.453626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453626 (E_RNA) where: Base-Base interactions energy: -396.820 where: short stacking energy: -178.526 Base-Backbone interact. energy: -0.334 local terms energy: -203.299911 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -47.766 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: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -445.716492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.716492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.716492 (E_RNA) where: Base-Base interactions energy: -256.282 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.337 local terms energy: -189.097370 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -407.457539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.457539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.457539 (E_RNA) where: Base-Base interactions energy: -232.621 where: short stacking energy: -112.474 Base-Backbone interact. energy: -1.734 local terms energy: -173.102409 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -363.109207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.109207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.109207 (E_RNA) where: Base-Base interactions energy: -220.069 where: short stacking energy: -91.353 Base-Backbone interact. energy: -0.257 local terms energy: -142.783559 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -247.261254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.261254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.261254 (E_RNA) where: Base-Base interactions energy: -116.595 where: short stacking energy: -73.766 Base-Backbone interact. energy: 3.200 local terms energy: -133.865858 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -4.225 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: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -791.522869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.522869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.522869 (E_RNA) where: Base-Base interactions energy: -543.995 where: short stacking energy: -261.126 Base-Backbone interact. energy: 0.901 local terms energy: -248.429153 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -53.099 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -79.304 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: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -752.123430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.123430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.123430 (E_RNA) where: Base-Base interactions energy: -510.209 where: short stacking energy: -241.803 Base-Backbone interact. energy: -0.326 local terms energy: -241.588986 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -52.979 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -71.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -713.210732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.210732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.210732 (E_RNA) where: Base-Base interactions energy: -476.241 where: short stacking energy: -207.626 Base-Backbone interact. energy: -1.695 local terms energy: -235.273907 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -65.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -694.110934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.110934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.110934 (E_RNA) where: Base-Base interactions energy: -463.013 where: short stacking energy: -191.601 Base-Backbone interact. energy: -0.943 local terms energy: -230.155068 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -65.175 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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -621.969941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.969941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.969941 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -206.244 Base-Backbone interact. energy: -0.329 local terms energy: -217.838314 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -30.350 tors. eta vs tors. theta energy: -56.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -635.040443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.040443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.040443 (E_RNA) where: Base-Base interactions energy: -419.004 where: short stacking energy: -194.063 Base-Backbone interact. energy: 1.163 local terms energy: -217.198740 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -57.247 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: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -405.873756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.873756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.873756 (E_RNA) where: Base-Base interactions energy: -238.223 where: short stacking energy: -122.857 Base-Backbone interact. energy: -0.824 local terms energy: -166.827129 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -452.249075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.249075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.249075 (E_RNA) where: Base-Base interactions energy: -297.718 where: short stacking energy: -150.388 Base-Backbone interact. energy: 4.227 local terms energy: -158.758448 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -17.480 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: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -347.950677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.950677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.950677 (E_RNA) where: Base-Base interactions energy: -204.711 where: short stacking energy: -107.558 Base-Backbone interact. energy: -1.722 local terms energy: -141.517748 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -16.163 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: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -272.136331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.136331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.136331 (E_RNA) where: Base-Base interactions energy: -155.875 where: short stacking energy: -91.128 Base-Backbone interact. energy: -0.305 local terms energy: -115.956422 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: 4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -800.985620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.985620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.985620 (E_RNA) where: Base-Base interactions energy: -543.639 where: short stacking energy: -243.636 Base-Backbone interact. energy: -0.300 local terms energy: -257.046472 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -72.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -761.953084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.953084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.953084 (E_RNA) where: Base-Base interactions energy: -511.355 where: short stacking energy: -225.819 Base-Backbone interact. energy: -0.533 local terms energy: -250.064901 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -71.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -701.918246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.918246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.918246 (E_RNA) where: Base-Base interactions energy: -474.078 where: short stacking energy: -202.985 Base-Backbone interact. energy: 0.095 local terms energy: -227.934629 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -64.008 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: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -673.764624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.764624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.764624 (E_RNA) where: Base-Base interactions energy: -464.085 where: short stacking energy: -208.410 Base-Backbone interact. energy: -0.149 local terms energy: -209.530079 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -667.387538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.387538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.387538 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -198.301 Base-Backbone interact. energy: -0.761 local terms energy: -221.450806 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -65.171 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: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -569.540193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.540193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.540193 (E_RNA) where: Base-Base interactions energy: -376.619 where: short stacking energy: -171.694 Base-Backbone interact. energy: -1.615 local terms energy: -191.305977 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -45.673 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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -450.660927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.660927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.660927 (E_RNA) where: Base-Base interactions energy: -262.435 where: short stacking energy: -129.222 Base-Backbone interact. energy: -2.111 local terms energy: -186.114848 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -389.494724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.494724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.494724 (E_RNA) where: Base-Base interactions energy: -229.595 where: short stacking energy: -111.590 Base-Backbone interact. energy: -1.402 local terms energy: -158.497895 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -14.828 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: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -336.631984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.631984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.631984 (E_RNA) where: Base-Base interactions energy: -185.246 where: short stacking energy: -90.236 Base-Backbone interact. energy: -0.519 local terms energy: -150.866383 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -194.114158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.114158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.114158 (E_RNA) where: Base-Base interactions energy: -50.480 where: short stacking energy: -45.808 Base-Backbone interact. energy: -1.299 local terms energy: -142.334320 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -36.682 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -8.140 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: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -788.830929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.830929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.830929 (E_RNA) where: Base-Base interactions energy: -537.042 where: short stacking energy: -238.345 Base-Backbone interact. energy: -0.425 local terms energy: -251.363655 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -77.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -768.493862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.493862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.493862 (E_RNA) where: Base-Base interactions energy: -517.148 where: short stacking energy: -238.559 Base-Backbone interact. energy: -0.786 local terms energy: -250.559780 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -67.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -706.489840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.489840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.489840 (E_RNA) where: Base-Base interactions energy: -491.643 where: short stacking energy: -207.241 Base-Backbone interact. energy: -0.375 local terms energy: -214.472558 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -49.756 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -687.899483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.899483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.899483 (E_RNA) where: Base-Base interactions energy: -460.549 where: short stacking energy: -200.798 Base-Backbone interact. energy: 0.229 local terms energy: -227.579683 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -59.422 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: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -684.194588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.194588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.194588 (E_RNA) where: Base-Base interactions energy: -453.873 where: short stacking energy: -207.346 Base-Backbone interact. energy: -0.111 local terms energy: -230.210591 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -46.675 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -60.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -579.199827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.199827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.199827 (E_RNA) where: Base-Base interactions energy: -383.699 where: short stacking energy: -174.205 Base-Backbone interact. energy: -1.376 local terms energy: -194.124324 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -45.262 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -438.265859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.265859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.265859 (E_RNA) where: Base-Base interactions energy: -243.027 where: short stacking energy: -113.496 Base-Backbone interact. energy: -1.081 local terms energy: -194.157667 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -367.946722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.946722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.946722 (E_RNA) where: Base-Base interactions energy: -230.362 where: short stacking energy: -106.881 Base-Backbone interact. energy: 0.710 local terms energy: -138.294225 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -390.818614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.818614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.818614 (E_RNA) where: Base-Base interactions energy: -237.417 where: short stacking energy: -120.664 Base-Backbone interact. energy: 0.934 local terms energy: -154.335539 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -201.879598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.879598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.879598 (E_RNA) where: Base-Base interactions energy: -64.171 where: short stacking energy: -60.038 Base-Backbone interact. energy: -2.934 local terms energy: -134.774813 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -2.633 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: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -793.922071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.922071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.922071 (E_RNA) where: Base-Base interactions energy: -539.239 where: short stacking energy: -244.087 Base-Backbone interact. energy: -0.547 local terms energy: -254.136270 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -80.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -760.200055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.200055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.200055 (E_RNA) where: Base-Base interactions energy: -524.334 where: short stacking energy: -242.806 Base-Backbone interact. energy: -0.822 local terms energy: -235.043501 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -65.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -719.386989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.386989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.386989 (E_RNA) where: Base-Base interactions energy: -483.398 where: short stacking energy: -203.684 Base-Backbone interact. energy: -0.747 local terms energy: -235.242642 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -68.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -674.819729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.819729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.819729 (E_RNA) where: Base-Base interactions energy: -463.905 where: short stacking energy: -203.238 Base-Backbone interact. energy: -1.990 local terms energy: -208.925488 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -646.135760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.135760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.135760 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -195.236 Base-Backbone interact. energy: -0.235 local terms energy: -208.449632 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -63.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -577.750429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.750429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.750429 (E_RNA) where: Base-Base interactions energy: -384.357 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.740 local terms energy: -192.653506 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -45.087 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: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -416.045026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.045026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.045026 (E_RNA) where: Base-Base interactions energy: -232.913 where: short stacking energy: -105.734 Base-Backbone interact. energy: -0.459 local terms energy: -182.673117 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -377.872280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.872280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.872280 (E_RNA) where: Base-Base interactions energy: -203.964 where: short stacking energy: -105.042 Base-Backbone interact. energy: 1.818 local terms energy: -175.725469 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -391.430408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.430408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.430408 (E_RNA) where: Base-Base interactions energy: -228.772 where: short stacking energy: -111.104 Base-Backbone interact. energy: -0.397 local terms energy: -162.262023 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -203.338513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.338513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.338513 (E_RNA) where: Base-Base interactions energy: -65.014 where: short stacking energy: -51.051 Base-Backbone interact. energy: 0.475 local terms energy: -138.800415 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: 3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -809.535794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.535794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.535794 (E_RNA) where: Base-Base interactions energy: -550.337 where: short stacking energy: -246.512 Base-Backbone interact. energy: 0.223 local terms energy: -259.422240 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -77.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -738.066829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.066829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.066829 (E_RNA) where: Base-Base interactions energy: -499.081 where: short stacking energy: -223.971 Base-Backbone interact. energy: -3.043 local terms energy: -235.943022 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -729.216521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.216521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.216521 (E_RNA) where: Base-Base interactions energy: -490.425 where: short stacking energy: -218.223 Base-Backbone interact. energy: -0.558 local terms energy: -238.233318 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -72.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -675.396434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.396434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.396434 (E_RNA) where: Base-Base interactions energy: -459.920 where: short stacking energy: -206.960 Base-Backbone interact. energy: 0.942 local terms energy: -216.418754 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -53.940 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: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -657.682503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.682503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.682503 (E_RNA) where: Base-Base interactions energy: -451.350 where: short stacking energy: -188.610 Base-Backbone interact. energy: 0.048 local terms energy: -206.381237 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -50.505 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -594.787021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.787021 (E_RNA) where: Base-Base interactions energy: -388.689 where: short stacking energy: -175.262 Base-Backbone interact. energy: 0.734 local terms energy: -206.832521 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -417.688454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.688454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.688454 (E_RNA) where: Base-Base interactions energy: -236.852 where: short stacking energy: -120.054 Base-Backbone interact. energy: 0.291 local terms energy: -181.127053 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -373.041324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.041324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.041324 (E_RNA) where: Base-Base interactions energy: -212.449 where: short stacking energy: -116.799 Base-Backbone interact. energy: 1.501 local terms energy: -162.092964 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -390.690242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.690242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.690242 (E_RNA) where: Base-Base interactions energy: -225.946 where: short stacking energy: -103.197 Base-Backbone interact. energy: -1.600 local terms energy: -163.144474 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -191.181292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.181292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.181292 (E_RNA) where: Base-Base interactions energy: -57.397 where: short stacking energy: -49.661 Base-Backbone interact. energy: -0.668 local terms energy: -133.115351 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: 7.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -800.538185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.538185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.538185 (E_RNA) where: Base-Base interactions energy: -528.964 where: short stacking energy: -238.722 Base-Backbone interact. energy: -0.447 local terms energy: -271.127302 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -53.771 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -78.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -753.750268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.750268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.750268 (E_RNA) where: Base-Base interactions energy: -506.474 where: short stacking energy: -249.447 Base-Backbone interact. energy: 0.902 local terms energy: -248.178082 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -70.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -699.779466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.779466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.779466 (E_RNA) where: Base-Base interactions energy: -472.168 where: short stacking energy: -216.128 Base-Backbone interact. energy: -1.217 local terms energy: -226.394057 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -690.420888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.420888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.420888 (E_RNA) where: Base-Base interactions energy: -472.317 where: short stacking energy: -207.462 Base-Backbone interact. energy: -0.238 local terms energy: -217.865886 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -676.298948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.298948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.298948 (E_RNA) where: Base-Base interactions energy: -461.565 where: short stacking energy: -200.225 Base-Backbone interact. energy: -0.108 local terms energy: -214.625811 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -601.207702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.207702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.207702 (E_RNA) where: Base-Base interactions energy: -392.966 where: short stacking energy: -186.806 Base-Backbone interact. energy: -0.307 local terms energy: -207.934840 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -54.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -436.408596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.408596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.408596 (E_RNA) where: Base-Base interactions energy: -259.144 where: short stacking energy: -107.981 Base-Backbone interact. energy: -0.268 local terms energy: -176.996227 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -29.686 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: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -353.034201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.034201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.034201 (E_RNA) where: Base-Base interactions energy: -196.343 where: short stacking energy: -102.088 Base-Backbone interact. energy: -1.009 local terms energy: -155.681716 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -12.142 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: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -386.351178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.351178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.351178 (E_RNA) where: Base-Base interactions energy: -241.547 where: short stacking energy: -126.685 Base-Backbone interact. energy: 2.160 local terms energy: -146.964354 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -197.799440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.799440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.799440 (E_RNA) where: Base-Base interactions energy: -63.888 where: short stacking energy: -56.846 Base-Backbone interact. energy: 1.589 local terms energy: -135.500189 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: 10.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -807.137185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.137185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.137185 (E_RNA) where: Base-Base interactions energy: -553.526 where: short stacking energy: -253.967 Base-Backbone interact. energy: -0.524 local terms energy: -253.087368 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -54.638 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -81.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -746.457566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.457566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.457566 (E_RNA) where: Base-Base interactions energy: -488.967 where: short stacking energy: -224.177 Base-Backbone interact. energy: -1.018 local terms energy: -256.472473 where: bonds (distance) C4'-P energy: -49.617 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -36.773 tors. eta vs tors. theta energy: -70.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -678.975072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.975072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.975072 (E_RNA) where: Base-Base interactions energy: -451.131 where: short stacking energy: -198.890 Base-Backbone interact. energy: -0.936 local terms energy: -226.907712 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -694.249154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.249154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.249154 (E_RNA) where: Base-Base interactions energy: -472.942 where: short stacking energy: -198.391 Base-Backbone interact. energy: -0.911 local terms energy: -220.396368 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -61.283 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: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -680.892527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.892527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.892527 (E_RNA) where: Base-Base interactions energy: -470.224 where: short stacking energy: -204.083 Base-Backbone interact. energy: -1.465 local terms energy: -209.203728 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -618.990779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.990779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.990779 (E_RNA) where: Base-Base interactions energy: -402.511 where: short stacking energy: -194.995 Base-Backbone interact. energy: -0.188 local terms energy: -216.290959 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -59.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -477.773816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.773816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.773816 (E_RNA) where: Base-Base interactions energy: -297.576 where: short stacking energy: -130.500 Base-Backbone interact. energy: -1.401 local terms energy: -178.796207 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -28.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -409.081154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.081154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.081154 (E_RNA) where: Base-Base interactions energy: -249.555 where: short stacking energy: -114.374 Base-Backbone interact. energy: -0.710 local terms energy: -158.815930 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -354.748062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.748062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.748062 (E_RNA) where: Base-Base interactions energy: -214.068 where: short stacking energy: -102.937 Base-Backbone interact. energy: 1.036 local terms energy: -141.715358 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -14.089 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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -194.722976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.722976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.722976 (E_RNA) where: Base-Base interactions energy: -83.980 where: short stacking energy: -51.319 Base-Backbone interact. energy: 3.953 local terms energy: -114.696198 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: 14.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -794.492028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.492028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.492028 (E_RNA) where: Base-Base interactions energy: -538.230 where: short stacking energy: -247.569 Base-Backbone interact. energy: -0.559 local terms energy: -255.703199 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -78.227 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: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -748.023989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.023989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.023989 (E_RNA) where: Base-Base interactions energy: -506.918 where: short stacking energy: -226.131 Base-Backbone interact. energy: 1.762 local terms energy: -242.868454 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -71.772 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: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -736.554767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.554767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.554767 (E_RNA) where: Base-Base interactions energy: -503.512 where: short stacking energy: -235.114 Base-Backbone interact. energy: -0.632 local terms energy: -232.411088 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -65.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -651.300859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.300859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.300859 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -191.846 Base-Backbone interact. energy: -1.309 local terms energy: -223.803077 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -57.723 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -668.746026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.746026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.746026 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -191.356 Base-Backbone interact. energy: 0.374 local terms energy: -223.912835 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -54.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -593.225222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.225222 (E_RNA) where: Base-Base interactions energy: -401.120 where: short stacking energy: -182.150 Base-Backbone interact. energy: -2.416 local terms energy: -189.689709 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -469.891148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.891148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.891148 (E_RNA) where: Base-Base interactions energy: -278.129 where: short stacking energy: -123.504 Base-Backbone interact. energy: -0.766 local terms energy: -190.995391 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -398.436576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.436576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.436576 (E_RNA) where: Base-Base interactions energy: -226.215 where: short stacking energy: -107.269 Base-Backbone interact. energy: -0.353 local terms energy: -171.868716 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -319.973041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.973041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.973041 (E_RNA) where: Base-Base interactions energy: -191.119 where: short stacking energy: -105.160 Base-Backbone interact. energy: -0.792 local terms energy: -128.062680 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -14.992 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: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -193.198083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.198083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.198083 (E_RNA) where: Base-Base interactions energy: -69.562 where: short stacking energy: -59.872 Base-Backbone interact. energy: -0.072 local terms energy: -123.563861 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: 7.121 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: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -796.442221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.442221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.442221 (E_RNA) where: Base-Base interactions energy: -535.761 where: short stacking energy: -244.260 Base-Backbone interact. energy: -0.486 local terms energy: -260.195233 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -52.950 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -78.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -748.488873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.488873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.488873 (E_RNA) where: Base-Base interactions energy: -515.543 where: short stacking energy: -240.105 Base-Backbone interact. energy: -0.857 local terms energy: -232.089224 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -71.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -711.956411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.956411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.956411 (E_RNA) where: Base-Base interactions energy: -477.997 where: short stacking energy: -214.972 Base-Backbone interact. energy: -0.190 local terms energy: -233.769382 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -677.359414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.359414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.359414 (E_RNA) where: Base-Base interactions energy: -450.349 where: short stacking energy: -194.858 Base-Backbone interact. energy: -1.561 local terms energy: -225.448782 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -62.013 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: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -614.930787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.930787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.930787 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.469 local terms energy: -206.416945 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -49.063 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: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -601.999204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.999204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.999204 (E_RNA) where: Base-Base interactions energy: -395.013 where: short stacking energy: -191.845 Base-Backbone interact. energy: -0.622 local terms energy: -206.364333 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -425.836654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.836654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.836654 (E_RNA) where: Base-Base interactions energy: -250.797 where: short stacking energy: -138.188 Base-Backbone interact. energy: -0.684 local terms energy: -174.355944 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -398.070981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.070981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.070981 (E_RNA) where: Base-Base interactions energy: -232.896 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.053 local terms energy: -165.121456 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -392.632459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.632459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.632459 (E_RNA) where: Base-Base interactions energy: -231.340 where: short stacking energy: -119.699 Base-Backbone interact. energy: -0.322 local terms energy: -160.970422 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -198.047141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.047141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.047141 (E_RNA) where: Base-Base interactions energy: -81.866 where: short stacking energy: -56.681 Base-Backbone interact. energy: 0.773 local terms energy: -116.953591 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: 9.898 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: 484 Temperature: 0.900000 Total energy: -809.074659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.074659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.074659 (E_RNA) where: Base-Base interactions energy: -550.237 where: short stacking energy: -254.202 Base-Backbone interact. energy: -0.402 local terms energy: -258.435460 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -80.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -757.162675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.162675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.162675 (E_RNA) where: Base-Base interactions energy: -517.861 where: short stacking energy: -239.691 Base-Backbone interact. energy: -2.127 local terms energy: -237.174669 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -65.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -718.852077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.852077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.852077 (E_RNA) where: Base-Base interactions energy: -486.515 where: short stacking energy: -199.211 Base-Backbone interact. energy: -0.256 local terms energy: -232.081599 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -65.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -674.866008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.866008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.866008 (E_RNA) where: Base-Base interactions energy: -461.932 where: short stacking energy: -217.932 Base-Backbone interact. energy: -0.569 local terms energy: -212.364842 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -47.455 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -57.336 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: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -617.143539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.143539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.143539 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -176.028 Base-Backbone interact. energy: -0.698 local terms energy: -212.599577 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -30.896 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -584.293073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.293073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.293073 (E_RNA) where: Base-Base interactions energy: -370.640 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.117 local terms energy: -213.536222 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -48.473 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: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -413.343879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.343879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.343879 (E_RNA) where: Base-Base interactions energy: -226.288 where: short stacking energy: -119.943 Base-Backbone interact. energy: -0.334 local terms energy: -186.721408 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -392.432807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.432807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.432807 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -112.961 Base-Backbone interact. energy: 1.801 local terms energy: -167.371406 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -420.089547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.089547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.089547 (E_RNA) where: Base-Base interactions energy: -276.765 where: short stacking energy: -119.708 Base-Backbone interact. energy: -1.517 local terms energy: -141.807307 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -188.030269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.030269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.030269 (E_RNA) where: Base-Base interactions energy: -57.169 where: short stacking energy: -46.495 Base-Backbone interact. energy: -0.636 local terms energy: -130.225701 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: 6.905 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: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -800.866023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.866023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.866023 (E_RNA) where: Base-Base interactions energy: -532.522 where: short stacking energy: -247.821 Base-Backbone interact. energy: -0.697 local terms energy: -267.646612 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -76.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -739.181867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.181867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.181867 (E_RNA) where: Base-Base interactions energy: -496.594 where: short stacking energy: -218.072 Base-Backbone interact. energy: -2.591 local terms energy: -239.996725 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -39.518 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -65.522 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: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -709.265207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.265207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.265207 (E_RNA) where: Base-Base interactions energy: -479.886 where: short stacking energy: -208.815 Base-Backbone interact. energy: -1.076 local terms energy: -228.303319 where: bonds (distance) C4'-P energy: -40.881 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -68.937 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: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -660.430232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.430232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.430232 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -197.416 Base-Backbone interact. energy: -0.528 local terms energy: -221.800683 where: bonds (distance) C4'-P energy: -42.080 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -59.509 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: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -597.521590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.521590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.521590 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.960 local terms energy: -213.826238 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -53.294 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: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -599.560644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.560644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.560644 (E_RNA) where: Base-Base interactions energy: -397.364 where: short stacking energy: -187.676 Base-Backbone interact. energy: -1.396 local terms energy: -200.800337 where: bonds (distance) C4'-P energy: -38.762 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -53.627 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: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -420.514585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.514585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.514585 (E_RNA) where: Base-Base interactions energy: -246.764 where: short stacking energy: -123.213 Base-Backbone interact. energy: -0.981 local terms energy: -172.769738 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -387.384627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.384627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.384627 (E_RNA) where: Base-Base interactions energy: -245.486 where: short stacking energy: -109.572 Base-Backbone interact. energy: 0.275 local terms energy: -142.173555 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -347.025972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.025972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.025972 (E_RNA) where: Base-Base interactions energy: -207.745 where: short stacking energy: -107.917 Base-Backbone interact. energy: 2.121 local terms energy: -141.401724 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -206.409007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.409007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.409007 (E_RNA) where: Base-Base interactions energy: -78.496 where: short stacking energy: -72.283 Base-Backbone interact. energy: 1.974 local terms energy: -129.886761 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: 6.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -802.180705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.180705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.180705 (E_RNA) where: Base-Base interactions energy: -544.214 where: short stacking energy: -251.617 Base-Backbone interact. energy: -0.994 local terms energy: -256.972692 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -79.580 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: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -747.969558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.969558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.969558 (E_RNA) where: Base-Base interactions energy: -515.511 where: short stacking energy: -237.220 Base-Backbone interact. energy: 0.415 local terms energy: -232.874227 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -70.848 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: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -717.537699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.537699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.537699 (E_RNA) where: Base-Base interactions energy: -477.570 where: short stacking energy: -209.470 Base-Backbone interact. energy: -0.894 local terms energy: -239.073581 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -70.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -661.567650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.567650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.567650 (E_RNA) where: Base-Base interactions energy: -445.540 where: short stacking energy: -201.417 Base-Backbone interact. energy: -1.409 local terms energy: -214.619442 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -54.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -640.484028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.484028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.484028 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -198.062 Base-Backbone interact. energy: -0.127 local terms energy: -223.027168 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -59.628 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -619.221357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.221357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.221357 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -193.522 Base-Backbone interact. energy: -0.540 local terms energy: -215.923089 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -348.937682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.937682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.937682 (E_RNA) where: Base-Base interactions energy: -198.611 where: short stacking energy: -98.732 Base-Backbone interact. energy: -1.103 local terms energy: -149.223264 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -12.214 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: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -391.657793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.657793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.657793 (E_RNA) where: Base-Base interactions energy: -228.521 where: short stacking energy: -107.507 Base-Backbone interact. energy: -0.700 local terms energy: -162.437358 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -19.075 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: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -280.078438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.078438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.078438 (E_RNA) where: Base-Base interactions energy: -150.231 where: short stacking energy: -73.874 Base-Backbone interact. energy: -0.410 local terms energy: -129.437579 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: 2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -189.825142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.825142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.825142 (E_RNA) where: Base-Base interactions energy: -55.802 where: short stacking energy: -45.205 Base-Backbone interact. energy: -0.473 local terms energy: -133.550419 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: 1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -808.079276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.079276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.079276 (E_RNA) where: Base-Base interactions energy: -551.416 where: short stacking energy: -247.845 Base-Backbone interact. energy: 0.437 local terms energy: -257.099809 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -78.729 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: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -742.869118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.869118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.869118 (E_RNA) where: Base-Base interactions energy: -514.708 where: short stacking energy: -223.712 Base-Backbone interact. energy: -0.940 local terms energy: -227.221238 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -65.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -718.214379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.214379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.214379 (E_RNA) where: Base-Base interactions energy: -483.514 where: short stacking energy: -221.273 Base-Backbone interact. energy: -1.143 local terms energy: -233.557086 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -66.166 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: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -659.555174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.555174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.555174 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -209.401 Base-Backbone interact. energy: -0.365 local terms energy: -219.872566 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -660.280191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.280191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.280191 (E_RNA) where: Base-Base interactions energy: -446.586 where: short stacking energy: -191.277 Base-Backbone interact. energy: 0.720 local terms energy: -214.414045 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -583.747615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.747615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.747615 (E_RNA) where: Base-Base interactions energy: -385.106 where: short stacking energy: -177.237 Base-Backbone interact. energy: -0.219 local terms energy: -198.422895 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -366.322282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.322282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.322282 (E_RNA) where: Base-Base interactions energy: -189.267 where: short stacking energy: -108.423 Base-Backbone interact. energy: -0.230 local terms energy: -176.825751 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -385.024668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.024668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.024668 (E_RNA) where: Base-Base interactions energy: -230.763 where: short stacking energy: -119.805 Base-Backbone interact. energy: -0.460 local terms energy: -153.801557 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -21.597 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: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -239.650866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.650866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.650866 (E_RNA) where: Base-Base interactions energy: -105.477 where: short stacking energy: -61.382 Base-Backbone interact. energy: -0.294 local terms energy: -133.879132 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -203.144825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.144825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.144825 (E_RNA) where: Base-Base interactions energy: -81.282 where: short stacking energy: -59.292 Base-Backbone interact. energy: 0.667 local terms energy: -122.529761 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: 3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -801.896063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.896063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.896063 (E_RNA) where: Base-Base interactions energy: -541.037 where: short stacking energy: -240.029 Base-Backbone interact. energy: -0.490 local terms energy: -260.369349 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -77.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -748.468988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.468988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.468988 (E_RNA) where: Base-Base interactions energy: -508.306 where: short stacking energy: -226.910 Base-Backbone interact. energy: -1.965 local terms energy: -238.198166 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -70.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -713.987787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.987787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.987787 (E_RNA) where: Base-Base interactions energy: -476.533 where: short stacking energy: -210.053 Base-Backbone interact. energy: -0.497 local terms energy: -236.957961 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -628.281461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.281461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.281461 (E_RNA) where: Base-Base interactions energy: -417.628 where: short stacking energy: -208.072 Base-Backbone interact. energy: -0.984 local terms energy: -209.668780 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -648.765419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.765419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.765419 (E_RNA) where: Base-Base interactions energy: -444.794 where: short stacking energy: -187.335 Base-Backbone interact. energy: -0.885 local terms energy: -203.086337 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -593.591563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.591563 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -163.669 Base-Backbone interact. energy: 1.550 local terms energy: -199.738379 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -366.992866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.992866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.992866 (E_RNA) where: Base-Base interactions energy: -206.818 where: short stacking energy: -92.568 Base-Backbone interact. energy: -0.296 local terms energy: -159.878762 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -350.501121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.501121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.501121 (E_RNA) where: Base-Base interactions energy: -195.661 where: short stacking energy: -121.742 Base-Backbone interact. energy: -0.925 local terms energy: -153.915357 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -231.663023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.663023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.663023 (E_RNA) where: Base-Base interactions energy: -93.186 where: short stacking energy: -55.713 Base-Backbone interact. energy: -1.433 local terms energy: -137.044197 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -203.766701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.766701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.766701 (E_RNA) where: Base-Base interactions energy: -94.468 where: short stacking energy: -42.979 Base-Backbone interact. energy: 3.619 local terms energy: -112.918079 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: 6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -808.448627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.448627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.448627 (E_RNA) where: Base-Base interactions energy: -545.887 where: short stacking energy: -249.211 Base-Backbone interact. energy: -0.500 local terms energy: -262.061814 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -74.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -751.122272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.122272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.122272 (E_RNA) where: Base-Base interactions energy: -505.723 where: short stacking energy: -231.140 Base-Backbone interact. energy: 1.279 local terms energy: -246.677991 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -71.769 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: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -721.593809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.593809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.593809 (E_RNA) where: Base-Base interactions energy: -489.724 where: short stacking energy: -219.146 Base-Backbone interact. energy: -0.710 local terms energy: -231.159306 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -62.672 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: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -627.603234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.603234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.603234 (E_RNA) where: Base-Base interactions energy: -412.135 where: short stacking energy: -202.955 Base-Backbone interact. energy: -0.505 local terms energy: -214.962641 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -667.523471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.523471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.523471 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -206.923 Base-Backbone interact. energy: -1.085 local terms energy: -223.916230 where: bonds (distance) C4'-P energy: -39.777 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -49.152 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -59.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -597.852755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.852755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.852755 (E_RNA) where: Base-Base interactions energy: -390.696 where: short stacking energy: -169.391 Base-Backbone interact. energy: -1.354 local terms energy: -205.802709 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -404.553907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.553907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.553907 (E_RNA) where: Base-Base interactions energy: -223.278 where: short stacking energy: -99.167 Base-Backbone interact. energy: -1.659 local terms energy: -179.617194 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -14.092 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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -321.067697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.067697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.067697 (E_RNA) where: Base-Base interactions energy: -167.234 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.499 local terms energy: -153.334369 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -215.154561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.154561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.154561 (E_RNA) where: Base-Base interactions energy: -100.543 where: short stacking energy: -66.016 Base-Backbone interact. energy: 4.028 local terms energy: -118.640345 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: 1.622 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: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -191.173808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.173808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.173808 (E_RNA) where: Base-Base interactions energy: -75.891 where: short stacking energy: -71.446 Base-Backbone interact. energy: -0.794 local terms energy: -114.488281 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -21.958 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: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -793.675982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.675982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.675982 (E_RNA) where: Base-Base interactions energy: -528.330 where: short stacking energy: -244.582 Base-Backbone interact. energy: -0.894 local terms energy: -264.452669 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -47.900 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -748.539426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.539426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.539426 (E_RNA) where: Base-Base interactions energy: -503.078 where: short stacking energy: -229.706 Base-Backbone interact. energy: -0.446 local terms energy: -245.014659 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -54.825 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -71.635 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: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -719.982848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.982848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.982848 (E_RNA) where: Base-Base interactions energy: -473.540 where: short stacking energy: -210.806 Base-Backbone interact. energy: -0.021 local terms energy: -246.421689 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -66.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -656.556730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.556730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.556730 (E_RNA) where: Base-Base interactions energy: -436.006 where: short stacking energy: -196.803 Base-Backbone interact. energy: 0.445 local terms energy: -220.995272 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -62.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -657.674298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.674298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.674298 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -190.744 Base-Backbone interact. energy: -1.341 local terms energy: -225.499364 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -603.635997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.635997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.635997 (E_RNA) where: Base-Base interactions energy: -403.650 where: short stacking energy: -176.412 Base-Backbone interact. energy: -0.628 local terms energy: -199.358916 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -52.673 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: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -382.487570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.487570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.487570 (E_RNA) where: Base-Base interactions energy: -226.484 where: short stacking energy: -95.782 Base-Backbone interact. energy: 1.180 local terms energy: -157.183486 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -18.433 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: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -343.045631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.045631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.045631 (E_RNA) where: Base-Base interactions energy: -189.750 where: short stacking energy: -97.271 Base-Backbone interact. energy: 1.779 local terms energy: -155.074370 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -228.419207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.419207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.419207 (E_RNA) where: Base-Base interactions energy: -86.681 where: short stacking energy: -83.876 Base-Backbone interact. energy: 0.268 local terms energy: -142.005774 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -194.176690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.176690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.176690 (E_RNA) where: Base-Base interactions energy: -72.862 where: short stacking energy: -50.793 Base-Backbone interact. energy: -1.288 local terms energy: -120.026464 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: 4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -796.989401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.989401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.989401 (E_RNA) where: Base-Base interactions energy: -532.138 where: short stacking energy: -248.792 Base-Backbone interact. energy: -0.660 local terms energy: -264.191353 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -81.964 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: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -757.211463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.211463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.211463 (E_RNA) where: Base-Base interactions energy: -511.505 where: short stacking energy: -225.598 Base-Backbone interact. energy: -0.218 local terms energy: -245.488311 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -718.252540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.252540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.252540 (E_RNA) where: Base-Base interactions energy: -479.907 where: short stacking energy: -225.748 Base-Backbone interact. energy: 0.548 local terms energy: -238.893166 where: bonds (distance) C4'-P energy: -50.153 bonds (distance) P-C4' energy: -44.237 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -70.807 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: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -672.780903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.780903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.780903 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -209.647 Base-Backbone interact. energy: -0.112 local terms energy: -230.197178 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -653.506644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.506644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.506644 (E_RNA) where: Base-Base interactions energy: -445.604 where: short stacking energy: -207.430 Base-Backbone interact. energy: -0.591 local terms energy: -207.311591 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -597.525146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.525146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.525146 (E_RNA) where: Base-Base interactions energy: -383.853 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.211 local terms energy: -213.460820 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -54.301 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: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -374.153898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.153898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.153898 (E_RNA) where: Base-Base interactions energy: -201.436 where: short stacking energy: -104.246 Base-Backbone interact. energy: -1.449 local terms energy: -171.269252 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -9.027 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: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -345.622509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.622509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.622509 (E_RNA) where: Base-Base interactions energy: -188.649 where: short stacking energy: -91.904 Base-Backbone interact. energy: -0.665 local terms energy: -156.308153 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -207.205449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.205449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.205449 (E_RNA) where: Base-Base interactions energy: -63.427 where: short stacking energy: -55.391 Base-Backbone interact. energy: -0.306 local terms energy: -143.472918 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -7.636 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: 10, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -210.736208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.736208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.736208 (E_RNA) where: Base-Base interactions energy: -65.619 where: short stacking energy: -58.091 Base-Backbone interact. energy: -0.457 local terms energy: -144.660309 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -810.673045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.673045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.673045 (E_RNA) where: Base-Base interactions energy: -559.955 where: short stacking energy: -255.925 Base-Backbone interact. energy: -0.326 local terms energy: -250.391573 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -79.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -741.265617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.265617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.265617 (E_RNA) where: Base-Base interactions energy: -502.167 where: short stacking energy: -228.515 Base-Backbone interact. energy: -0.838 local terms energy: -238.260401 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -74.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -729.161914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.161914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.161914 (E_RNA) where: Base-Base interactions energy: -493.807 where: short stacking energy: -218.601 Base-Backbone interact. energy: 0.462 local terms energy: -235.817478 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -73.006 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: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -663.747270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.747270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.747270 (E_RNA) where: Base-Base interactions energy: -438.411 where: short stacking energy: -207.255 Base-Backbone interact. energy: -0.105 local terms energy: -225.230821 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -633.695331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.695331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.695331 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -201.042 Base-Backbone interact. energy: 1.861 local terms energy: -201.144194 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -618.337007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.337007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.337007 (E_RNA) where: Base-Base interactions energy: -411.527 where: short stacking energy: -190.666 Base-Backbone interact. energy: -0.136 local terms energy: -206.673531 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -59.760 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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -340.346767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.346767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.346767 (E_RNA) where: Base-Base interactions energy: -197.852 where: short stacking energy: -97.297 Base-Backbone interact. energy: -1.828 local terms energy: -140.667019 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -35.020 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -319.263172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.263172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.263172 (E_RNA) where: Base-Base interactions energy: -153.146 where: short stacking energy: -94.636 Base-Backbone interact. energy: -0.370 local terms energy: -165.747151 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -204.897994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.897994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.897994 (E_RNA) where: Base-Base interactions energy: -81.874 where: short stacking energy: -75.234 Base-Backbone interact. energy: -1.007 local terms energy: -122.017667 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -4.592 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: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -212.466591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.466591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.466591 (E_RNA) where: Base-Base interactions energy: -94.783 where: short stacking energy: -59.400 Base-Backbone interact. energy: -0.974 local terms energy: -116.709187 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -801.261839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.261839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.261839 (E_RNA) where: Base-Base interactions energy: -530.190 where: short stacking energy: -250.875 Base-Backbone interact. energy: -1.258 local terms energy: -269.813865 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -54.550 flat angles P-C4'-P energy: -37.445 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -733.266048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.266048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.266048 (E_RNA) where: Base-Base interactions energy: -484.001 where: short stacking energy: -225.241 Base-Backbone interact. energy: -0.386 local terms energy: -248.879035 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -53.026 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -71.750 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: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -743.753513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.753513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.753513 (E_RNA) where: Base-Base interactions energy: -499.897 where: short stacking energy: -223.759 Base-Backbone interact. energy: -1.138 local terms energy: -242.718726 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -74.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -644.884462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.884462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.884462 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -210.188 Base-Backbone interact. energy: -2.198 local terms energy: -208.481155 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -57.897 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: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -624.525651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.525651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.525651 (E_RNA) where: Base-Base interactions energy: -407.782 where: short stacking energy: -188.492 Base-Backbone interact. energy: 0.243 local terms energy: -216.985904 where: bonds (distance) C4'-P energy: -37.421 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -63.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -618.690708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.690708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.690708 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -170.297 Base-Backbone interact. energy: -0.303 local terms energy: -215.351430 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -52.021 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: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -367.480700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.480700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.480700 (E_RNA) where: Base-Base interactions energy: -236.879 where: short stacking energy: -124.731 Base-Backbone interact. energy: -0.545 local terms energy: -130.057242 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -335.911532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.911532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.911532 (E_RNA) where: Base-Base interactions energy: -167.482 where: short stacking energy: -98.768 Base-Backbone interact. energy: -0.552 local terms energy: -167.877435 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -11.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -210.637094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.637094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.637094 (E_RNA) where: Base-Base interactions energy: -78.710 where: short stacking energy: -74.532 Base-Backbone interact. energy: -0.742 local terms energy: -131.184620 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -214.111066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.111066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.111066 (E_RNA) where: Base-Base interactions energy: -90.042 where: short stacking energy: -70.037 Base-Backbone interact. energy: -1.725 local terms energy: -122.343914 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -806.319088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.319088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.319088 (E_RNA) where: Base-Base interactions energy: -549.451 where: short stacking energy: -241.542 Base-Backbone interact. energy: -1.435 local terms energy: -255.432570 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -731.734957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.734957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.734957 (E_RNA) where: Base-Base interactions energy: -495.524 where: short stacking energy: -226.010 Base-Backbone interact. energy: 0.118 local terms energy: -236.329475 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -713.403948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.403948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.403948 (E_RNA) where: Base-Base interactions energy: -489.257 where: short stacking energy: -211.043 Base-Backbone interact. energy: -0.465 local terms energy: -223.681175 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -64.375 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: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -672.668121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.668121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.668121 (E_RNA) where: Base-Base interactions energy: -458.733 where: short stacking energy: -215.717 Base-Backbone interact. energy: 0.413 local terms energy: -214.348525 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -607.911886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.911886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.911886 (E_RNA) where: Base-Base interactions energy: -403.071 where: short stacking energy: -163.615 Base-Backbone interact. energy: 2.192 local terms energy: -207.032418 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -594.021850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.021850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.021850 (E_RNA) where: Base-Base interactions energy: -384.298 where: short stacking energy: -181.091 Base-Backbone interact. energy: -0.194 local terms energy: -209.530012 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -54.773 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: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -424.948584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.948584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.948584 (E_RNA) where: Base-Base interactions energy: -254.245 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.077 local terms energy: -170.626410 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -28.572 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: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -318.748849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.748849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.748849 (E_RNA) where: Base-Base interactions energy: -158.802 where: short stacking energy: -94.997 Base-Backbone interact. energy: -0.470 local terms energy: -159.476690 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -199.538006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.538006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.538006 (E_RNA) where: Base-Base interactions energy: -62.618 where: short stacking energy: -61.790 Base-Backbone interact. energy: -0.971 local terms energy: -135.949343 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: 5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -189.393003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.393003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.393003 (E_RNA) where: Base-Base interactions energy: -52.844 where: short stacking energy: -51.164 Base-Backbone interact. energy: 1.846 local terms energy: -138.394824 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: 5.441 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: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -813.318336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.318336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.318336 (E_RNA) where: Base-Base interactions energy: -556.695 where: short stacking energy: -253.209 Base-Backbone interact. energy: 0.096 local terms energy: -256.719454 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -82.047 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: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -732.439593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.439593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.439593 (E_RNA) where: Base-Base interactions energy: -493.250 where: short stacking energy: -206.076 Base-Backbone interact. energy: -0.512 local terms energy: -238.677874 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -727.885252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.885252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.885252 (E_RNA) where: Base-Base interactions energy: -504.912 where: short stacking energy: -229.793 Base-Backbone interact. energy: 0.283 local terms energy: -223.256145 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -66.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -656.336863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.336863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.336863 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -213.545 Base-Backbone interact. energy: -1.857 local terms energy: -210.176739 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -58.577 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: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -624.268417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.268417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.268417 (E_RNA) where: Base-Base interactions energy: -421.705 where: short stacking energy: -179.553 Base-Backbone interact. energy: -0.229 local terms energy: -202.334554 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -569.599116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.599116 (E_RNA) where: Base-Base interactions energy: -365.576 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.157 local terms energy: -203.865948 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -412.577633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.577633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.577633 (E_RNA) where: Base-Base interactions energy: -235.366 where: short stacking energy: -119.218 Base-Backbone interact. energy: -1.832 local terms energy: -175.378824 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -31.462 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: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -294.913975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.913975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.913975 (E_RNA) where: Base-Base interactions energy: -137.061 where: short stacking energy: -88.124 Base-Backbone interact. energy: -1.050 local terms energy: -156.803178 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -10.082 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: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -226.770517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.770517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.770517 (E_RNA) where: Base-Base interactions energy: -77.714 where: short stacking energy: -72.016 Base-Backbone interact. energy: 3.169 local terms energy: -152.225828 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -197.658054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.658054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.658054 (E_RNA) where: Base-Base interactions energy: -63.310 where: short stacking energy: -60.984 Base-Backbone interact. energy: -0.463 local terms energy: -133.885915 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: 1.896 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: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -804.561609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.561609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.561609 (E_RNA) where: Base-Base interactions energy: -539.572 where: short stacking energy: -238.399 Base-Backbone interact. energy: 0.455 local terms energy: -265.444657 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -80.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -750.567751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.567751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.567751 (E_RNA) where: Base-Base interactions energy: -501.414 where: short stacking energy: -224.894 Base-Backbone interact. energy: -1.291 local terms energy: -247.862269 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -71.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -698.484214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.484214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.484214 (E_RNA) where: Base-Base interactions energy: -474.361 where: short stacking energy: -214.424 Base-Backbone interact. energy: -1.324 local terms energy: -222.799497 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -64.017 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: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -673.271749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.271749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.271749 (E_RNA) where: Base-Base interactions energy: -449.448 where: short stacking energy: -198.767 Base-Backbone interact. energy: -0.594 local terms energy: -223.229270 where: bonds (distance) C4'-P energy: -42.418 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -62.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -599.894669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.894669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.894669 (E_RNA) where: Base-Base interactions energy: -387.270 where: short stacking energy: -185.483 Base-Backbone interact. energy: -0.211 local terms energy: -212.412937 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -49.940 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -615.534920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.534920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.534920 (E_RNA) where: Base-Base interactions energy: -401.585 where: short stacking energy: -178.035 Base-Backbone interact. energy: -0.818 local terms energy: -213.132300 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -431.646005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.646005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.646005 (E_RNA) where: Base-Base interactions energy: -257.134 where: short stacking energy: -133.715 Base-Backbone interact. energy: -0.200 local terms energy: -174.312703 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -16.664 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: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -371.984737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.984737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.984737 (E_RNA) where: Base-Base interactions energy: -212.131 where: short stacking energy: -107.117 Base-Backbone interact. energy: -0.748 local terms energy: -159.105838 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -13.369 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: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -227.309019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.309019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.309019 (E_RNA) where: Base-Base interactions energy: -84.107 where: short stacking energy: -83.634 Base-Backbone interact. energy: -0.225 local terms energy: -142.977323 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -18.956 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: 496 Temperature: 1.350000 Total energy: -199.461073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.461073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.461073 (E_RNA) where: Base-Base interactions energy: -71.306 where: short stacking energy: -56.486 Base-Backbone interact. energy: 0.197 local terms energy: -128.352492 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: 7.613 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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -802.558707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.558707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.558707 (E_RNA) where: Base-Base interactions energy: -547.570 where: short stacking energy: -257.530 Base-Backbone interact. energy: -0.596 local terms energy: -254.392002 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -77.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -759.245941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.245941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.245941 (E_RNA) where: Base-Base interactions energy: -512.345 where: short stacking energy: -232.629 Base-Backbone interact. energy: -0.453 local terms energy: -246.448772 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -75.607 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: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -682.374291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.374291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.374291 (E_RNA) where: Base-Base interactions energy: -459.683 where: short stacking energy: -212.068 Base-Backbone interact. energy: -1.295 local terms energy: -221.396258 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -658.767356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.767356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.767356 (E_RNA) where: Base-Base interactions energy: -451.983 where: short stacking energy: -210.865 Base-Backbone interact. energy: -0.959 local terms energy: -205.825795 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -54.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -626.569373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.569373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.569373 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -192.088 Base-Backbone interact. energy: -0.439 local terms energy: -208.152643 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -57.965 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: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -625.780707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.780707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.780707 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -178.664 Base-Backbone interact. energy: -0.667 local terms energy: -212.268905 where: bonds (distance) C4'-P energy: -39.034 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -49.008 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: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -408.090992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.090992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.090992 (E_RNA) where: Base-Base interactions energy: -235.348 where: short stacking energy: -112.790 Base-Backbone interact. energy: -1.794 local terms energy: -170.948591 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -20.628 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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -334.957367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.957367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.957367 (E_RNA) where: Base-Base interactions energy: -190.154 where: short stacking energy: -95.734 Base-Backbone interact. energy: 3.899 local terms energy: -148.702266 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -241.733167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.733167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.733167 (E_RNA) where: Base-Base interactions energy: -98.309 where: short stacking energy: -70.607 Base-Backbone interact. energy: -1.995 local terms energy: -141.429909 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: 1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -195.151120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.151120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.151120 (E_RNA) where: Base-Base interactions energy: -57.970 where: short stacking energy: -53.730 Base-Backbone interact. energy: 2.145 local terms energy: -139.325484 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -3.747 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: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -801.188514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.188514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.188514 (E_RNA) where: Base-Base interactions energy: -547.377 where: short stacking energy: -256.062 Base-Backbone interact. energy: -0.374 local terms energy: -253.437101 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -76.382 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: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -741.180159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.180159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.180159 (E_RNA) where: Base-Base interactions energy: -507.074 where: short stacking energy: -222.456 Base-Backbone interact. energy: -1.128 local terms energy: -232.978547 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -68.010 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: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -701.271316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.271316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.271316 (E_RNA) where: Base-Base interactions energy: -472.887 where: short stacking energy: -224.968 Base-Backbone interact. energy: -0.069 local terms energy: -228.314983 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -628.284466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.284466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.284466 (E_RNA) where: Base-Base interactions energy: -422.017 where: short stacking energy: -189.462 Base-Backbone interact. energy: -0.296 local terms energy: -205.971762 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -40.373 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -646.663937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.663937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.663937 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -198.520 Base-Backbone interact. energy: -0.420 local terms energy: -203.135458 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -56.228 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: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -606.554421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.554421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.554421 (E_RNA) where: Base-Base interactions energy: -398.580 where: short stacking energy: -168.079 Base-Backbone interact. energy: 0.105 local terms energy: -208.079896 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -347.598858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.598858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.598858 (E_RNA) where: Base-Base interactions energy: -179.244 where: short stacking energy: -101.251 Base-Backbone interact. energy: -0.469 local terms energy: -167.886508 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -382.946669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.946669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.946669 (E_RNA) where: Base-Base interactions energy: -215.305 where: short stacking energy: -110.586 Base-Backbone interact. energy: 1.437 local terms energy: -169.078673 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -225.817199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.817199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.817199 (E_RNA) where: Base-Base interactions energy: -88.777 where: short stacking energy: -58.246 Base-Backbone interact. energy: 1.444 local terms energy: -138.484517 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -15.847 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: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -209.878020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.878020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.878020 (E_RNA) where: Base-Base interactions energy: -69.059 where: short stacking energy: -68.542 Base-Backbone interact. energy: 0.577 local terms energy: -141.396259 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -797.283100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.283100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.283100 (E_RNA) where: Base-Base interactions energy: -549.337 where: short stacking energy: -244.713 Base-Backbone interact. energy: -0.546 local terms energy: -247.400273 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -77.606 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: 1 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -749.972700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.972700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.972700 (E_RNA) where: Base-Base interactions energy: -514.664 where: short stacking energy: -228.977 Base-Backbone interact. energy: -1.279 local terms energy: -234.029987 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -70.264 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: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -683.331526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.331526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.331526 (E_RNA) where: Base-Base interactions energy: -458.474 where: short stacking energy: -208.608 Base-Backbone interact. energy: -0.589 local terms energy: -224.268084 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -636.554943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.554943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.554943 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -192.562 Base-Backbone interact. energy: -1.155 local terms energy: -216.879006 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -58.183 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: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -638.552561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.552561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.552561 (E_RNA) where: Base-Base interactions energy: -431.396 where: short stacking energy: -182.977 Base-Backbone interact. energy: -0.671 local terms energy: -206.485572 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -597.399686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.399686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399686 (E_RNA) where: Base-Base interactions energy: -387.998 where: short stacking energy: -188.836 Base-Backbone interact. energy: -0.051 local terms energy: -209.350781 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -45.605 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -349.688239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.688239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.688239 (E_RNA) where: Base-Base interactions energy: -200.712 where: short stacking energy: -125.681 Base-Backbone interact. energy: 0.547 local terms energy: -149.523110 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -21.916 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: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -378.598301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.598301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.598301 (E_RNA) where: Base-Base interactions energy: -214.260 where: short stacking energy: -116.070 Base-Backbone interact. energy: 4.293 local terms energy: -168.631073 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -24.425 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: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -227.596945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.596945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.596945 (E_RNA) where: Base-Base interactions energy: -91.230 where: short stacking energy: -71.568 Base-Backbone interact. energy: -1.698 local terms energy: -134.669053 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -197.864787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.864787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.864787 (E_RNA) where: Base-Base interactions energy: -77.507 where: short stacking energy: -63.490 Base-Backbone interact. energy: 0.172 local terms energy: -120.529909 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: 7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -806.828753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.828753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.828753 (E_RNA) where: Base-Base interactions energy: -544.223 where: short stacking energy: -250.665 Base-Backbone interact. energy: 0.714 local terms energy: -263.319360 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -48.013 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -77.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -751.376306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.376306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.376306 (E_RNA) where: Base-Base interactions energy: -501.053 where: short stacking energy: -226.795 Base-Backbone interact. energy: -0.878 local terms energy: -249.445022 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -53.210 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -74.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -692.068539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.068539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.068539 (E_RNA) where: Base-Base interactions energy: -448.325 where: short stacking energy: -205.669 Base-Backbone interact. energy: -0.619 local terms energy: -243.124789 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -63.756 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: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -662.133464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.133464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.133464 (E_RNA) where: Base-Base interactions energy: -432.042 where: short stacking energy: -209.421 Base-Backbone interact. energy: -0.117 local terms energy: -229.974171 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -65.961 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: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -605.275450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.275450 (E_RNA) where: Base-Base interactions energy: -391.281 where: short stacking energy: -186.846 Base-Backbone interact. energy: 1.160 local terms energy: -215.154580 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -625.865400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.865400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.865400 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -177.115 Base-Backbone interact. energy: -2.737 local terms energy: -197.746421 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -412.840397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.840397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.840397 (E_RNA) where: Base-Base interactions energy: -239.883 where: short stacking energy: -115.411 Base-Backbone interact. energy: -0.295 local terms energy: -172.662224 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -31.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -334.559791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.559791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.559791 (E_RNA) where: Base-Base interactions energy: -175.288 where: short stacking energy: -91.745 Base-Backbone interact. energy: -0.609 local terms energy: -158.661968 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -17.896 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: 7 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -251.491635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.491635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.491635 (E_RNA) where: Base-Base interactions energy: -106.640 where: short stacking energy: -59.292 Base-Backbone interact. energy: -2.414 local terms energy: -142.437807 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -202.206213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.206213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.206213 (E_RNA) where: Base-Base interactions energy: -80.772 where: short stacking energy: -54.946 Base-Backbone interact. energy: 0.514 local terms energy: -121.947593 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: 7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -798.979794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.979794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.979794 (E_RNA) where: Base-Base interactions energy: -542.396 where: short stacking energy: -243.470 Base-Backbone interact. energy: -0.787 local terms energy: -255.797568 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -76.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -744.466088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.466088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.466088 (E_RNA) where: Base-Base interactions energy: -494.771 where: short stacking energy: -220.224 Base-Backbone interact. energy: -0.712 local terms energy: -248.982993 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -67.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -703.763052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.763052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.763052 (E_RNA) where: Base-Base interactions energy: -463.736 where: short stacking energy: -209.820 Base-Backbone interact. energy: -0.940 local terms energy: -239.086890 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -49.875 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -62.596 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: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -646.609278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.609278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.609278 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -188.846 Base-Backbone interact. energy: -1.053 local terms energy: -227.798701 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -54.099 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: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -626.292651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.292651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.292651 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -193.448 Base-Backbone interact. energy: -0.736 local terms energy: -196.074054 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -651.947754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.947754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.947754 (E_RNA) where: Base-Base interactions energy: -442.609 where: short stacking energy: -196.199 Base-Backbone interact. energy: -0.579 local terms energy: -208.759470 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -442.944292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.944292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.944292 (E_RNA) where: Base-Base interactions energy: -260.327 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.578 local terms energy: -182.039628 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -342.553191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.553191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.553191 (E_RNA) where: Base-Base interactions energy: -175.462 where: short stacking energy: -108.162 Base-Backbone interact. energy: -1.091 local terms energy: -166.000081 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -26.478 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: 9, replica: 7 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -251.508403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.508403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.508403 (E_RNA) where: Base-Base interactions energy: -112.777 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.197 local terms energy: -138.534450 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -4.849 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: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -203.529683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.529683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.529683 (E_RNA) where: Base-Base interactions energy: -78.088 where: short stacking energy: -75.676 Base-Backbone interact. energy: -1.526 local terms energy: -123.916340 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -8.547 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 32360438 moves confirmed later: 34606626 all moves confirmed: 66967064 percent of confirmed moves: 8.370883 current total energy: -770.246646 recalc. total energy: -770.246646 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 34855032 moves confirmed later: 37996679 all moves confirmed: 72851711 percent of confirmed moves: 9.106464 current total energy: -671.932471 recalc. total energy: -671.932471 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 62790870 moves confirmed later: 74688966 all moves confirmed: 137479836 percent of confirmed moves: 17.184980 current total energy: -635.095189 recalc. total energy: -635.095189 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 61653811 moves confirmed later: 73147304 all moves confirmed: 134801115 percent of confirmed moves: 16.850139 current total energy: -572.445036 recalc. total energy: -572.445036 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 47063188 moves confirmed later: 53778878 all moves confirmed: 100842066 percent of confirmed moves: 12.605258 current total energy: -546.028918 recalc. total energy: -546.028918 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 45477451 moves confirmed later: 51634309 all moves confirmed: 97111760 percent of confirmed moves: 12.138970 current total energy: -522.835930 recalc. total energy: -522.835930 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 71364358 moves confirmed later: 85748107 all moves confirmed: 157112465 percent of confirmed moves: 19.639058 current total energy: -273.194637 recalc. total energy: -273.194637 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 71321991 moves confirmed later: 85779704 all moves confirmed: 157101695 percent of confirmed moves: 19.637712 current total energy: -316.509931 recalc. total energy: -316.509931 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 42038540 moves confirmed later: 46958069 all moves confirmed: 88996609 percent of confirmed moves: 11.124576 current total energy: -202.743113 recalc. total energy: -202.743113 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 80091418 moves confirmed later: 97283484 all moves confirmed: 177374902 percent of confirmed moves: 22.171863 current total energy: -129.128922 recalc. total energy: -129.128922 out arg RESULTS//1/SIRT1_LIN0144-63fcb2c1_01 Time of doing 8000000 iterations: 9732.486 seconds