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/ncrna-2f96b058/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ncrna-2f96b058/inputs/seq.fa: 1 curr_seq: _GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/ncrna-2f96b058/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ncrna-2f96b058/inputs/seq.fa: 1 curr_seq: _GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/ncrna-2f96b058/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ncrna-2f96b058/inputs/seq.fa: 1 curr_seq: _GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/ncrna-2f96b058/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ncrna-2f96b058/inputs/seq.fa: 1 curr_seq: _GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/ncrna-2f96b058/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ncrna-2f96b058/inputs/seq.fa: 1 curr_seq: _GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/ncrna-2f96b058/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ncrna-2f96b058/inputs/seq.fa: 1 curr_seq: _GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/ncrna-2f96b058/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ncrna-2f96b058/inputs/seq.fa: 1 curr_seq: _GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/ncrna-2f96b058/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ncrna-2f96b058/inputs/seq.fa: 1 curr_seq: _GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/ncrna-2f96b058/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ncrna-2f96b058/inputs/seq.fa: 1 curr_seq: _GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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/ncrna-2f96b058/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ncrna-2f96b058/inputs/seq.fa: 1 curr_seq: _GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUAAAACCUGAGGUUGAUUAAGCUGAUUCAUACGGUGGCUCUGUGAAGCCGAUAGCCCGAUAAGCAUCAACCUUGCAUAAUU 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 82 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: 415 n_atoms_counter: 415 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 82.000000 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: -324.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.439714 (E_RNA) where: Base-Base interactions energy: -5.014 where: short stacking energy: -5.014 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -324.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.439714 (E_RNA) where: Base-Base interactions energy: -5.014 where: short stacking energy: -5.014 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -324.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.439714 (E_RNA) where: Base-Base interactions energy: -5.014 where: short stacking energy: -5.014 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -324.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.439714 (E_RNA) where: Base-Base interactions energy: -5.014 where: short stacking energy: -5.014 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -324.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.439714 (E_RNA) where: Base-Base interactions energy: -5.014 where: short stacking energy: -5.014 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -324.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.439714 (E_RNA) where: Base-Base interactions energy: -5.014 where: short stacking energy: -5.014 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -324.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.439714 (E_RNA) where: Base-Base interactions energy: -5.014 where: short stacking energy: -5.014 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -324.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.439714 (E_RNA) where: Base-Base interactions energy: -5.014 where: short stacking energy: -5.014 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -324.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.439714 (E_RNA) where: Base-Base interactions energy: -5.014 where: short stacking energy: -5.014 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -324.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.439714 (E_RNA) where: Base-Base interactions energy: -5.014 where: short stacking energy: -5.014 Base-Backbone interact. energy: -0.000 local terms energy: -319.426144 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -74.256 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -68.870 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -423.739880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.739880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.739880 (E_RNA) where: Base-Base interactions energy: -192.506 where: short stacking energy: -189.997 Base-Backbone interact. energy: -0.545 local terms energy: -230.689412 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -399.521221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.521221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.521221 (E_RNA) where: Base-Base interactions energy: -162.287 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.563 local terms energy: -236.671525 where: bonds (distance) C4'-P energy: -60.430 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -38.482 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: 2 Temperature: 1.000000 Total energy: -386.667818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.667818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.667818 (E_RNA) where: Base-Base interactions energy: -168.576 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.240 local terms energy: -217.851455 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -380.815066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.815066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.815066 (E_RNA) where: Base-Base interactions energy: -189.929 where: short stacking energy: -128.415 Base-Backbone interact. energy: -1.095 local terms energy: -189.790184 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -16.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -338.583634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.583634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.583634 (E_RNA) where: Base-Base interactions energy: -138.253 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.678 local terms energy: -199.652377 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -61.769 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -326.140280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.140280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.140280 (E_RNA) where: Base-Base interactions energy: -8.344 where: short stacking energy: -8.344 Base-Backbone interact. energy: -0.000 local terms energy: -317.796185 where: bonds (distance) C4'-P energy: -79.028 bonds (distance) P-C4' energy: -74.246 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -68.532 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -326.362087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.362087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.362087 (E_RNA) where: Base-Base interactions energy: -9.094 where: short stacking energy: -9.094 Base-Backbone interact. energy: -0.000 local terms energy: -317.268013 where: bonds (distance) C4'-P energy: -79.028 bonds (distance) P-C4' energy: -74.246 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -68.439 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -326.381320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.381320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.381320 (E_RNA) where: Base-Base interactions energy: -9.095 where: short stacking energy: -9.095 Base-Backbone interact. energy: -0.000 local terms energy: -317.286217 where: bonds (distance) C4'-P energy: -79.028 bonds (distance) P-C4' energy: -74.246 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -68.476 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -325.850737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.850737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.850737 (E_RNA) where: Base-Base interactions energy: -7.016 where: short stacking energy: -7.016 Base-Backbone interact. energy: -0.000 local terms energy: -318.835077 where: bonds (distance) C4'-P energy: -79.553 bonds (distance) P-C4' energy: -74.249 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -68.833 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -325.851012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.851012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.851012 (E_RNA) where: Base-Base interactions energy: -7.016 where: short stacking energy: -7.016 Base-Backbone interact. energy: -0.000 local terms energy: -318.835077 where: bonds (distance) C4'-P energy: -79.553 bonds (distance) P-C4' energy: -74.249 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -68.833 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -465.266078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.266078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.266078 (E_RNA) where: Base-Base interactions energy: -214.677 where: short stacking energy: -191.020 Base-Backbone interact. energy: -0.267 local terms energy: -250.321291 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -40.148 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -511.518855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.518855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.518855 (E_RNA) where: Base-Base interactions energy: -280.535 where: short stacking energy: -181.493 Base-Backbone interact. energy: -0.537 local terms energy: -230.447450 where: bonds (distance) C4'-P energy: -51.507 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -40.285 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: 3 Temperature: 1.000000 Total energy: -417.461289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.461289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.461289 (E_RNA) where: Base-Base interactions energy: -185.808 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.330 local terms energy: -231.323480 where: bonds (distance) C4'-P energy: -54.813 bonds (distance) P-C4' energy: -57.838 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -385.996996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.996996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.996996 (E_RNA) where: Base-Base interactions energy: -176.125 where: short stacking energy: -117.294 Base-Backbone interact. energy: -0.841 local terms energy: -209.030774 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -401.802153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.802153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.802153 (E_RNA) where: Base-Base interactions energy: -199.510 where: short stacking energy: -117.369 Base-Backbone interact. energy: -1.384 local terms energy: -200.908625 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -37.219 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -354.682264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.682264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.682264 (E_RNA) where: Base-Base interactions energy: -170.169 where: short stacking energy: -111.459 Base-Backbone interact. energy: -0.338 local terms energy: -184.175240 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -9.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -295.837095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.837095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.837095 (E_RNA) where: Base-Base interactions energy: -105.568 where: short stacking energy: -98.364 Base-Backbone interact. energy: -1.133 local terms energy: -189.136767 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -54.636 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -8.660 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -285.074261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.074261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.074261 (E_RNA) where: Base-Base interactions energy: -140.624 where: short stacking energy: -88.087 Base-Backbone interact. energy: -1.105 local terms energy: -143.345628 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: 5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -242.896138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.896138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.896138 (E_RNA) where: Base-Base interactions energy: -88.453 where: short stacking energy: -72.606 Base-Backbone interact. energy: -0.239 local terms energy: -154.204037 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -226.228543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.228543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.228543 (E_RNA) where: Base-Base interactions energy: -96.235 where: short stacking energy: -78.662 Base-Backbone interact. energy: 2.906 local terms energy: -132.899635 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -15.566 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -590.128210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.128210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.128210 (E_RNA) where: Base-Base interactions energy: -380.838 where: short stacking energy: -185.570 Base-Backbone interact. energy: -0.442 local terms energy: -208.848017 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -485.041635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.041635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.041635 (E_RNA) where: Base-Base interactions energy: -262.135 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.604 local terms energy: -222.302113 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -35.915 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -507.178412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.178412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.178412 (E_RNA) where: Base-Base interactions energy: -286.043 where: short stacking energy: -142.600 Base-Backbone interact. energy: -1.114 local terms energy: -220.021242 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -28.114 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -387.854743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.854743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.854743 (E_RNA) where: Base-Base interactions energy: -188.278 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.062 local terms energy: -199.515107 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -23.723 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -469.423544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.423544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.423544 (E_RNA) where: Base-Base interactions energy: -247.721 where: short stacking energy: -143.567 Base-Backbone interact. energy: -0.320 local terms energy: -221.383235 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -52.746 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -364.032215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.032215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.032215 (E_RNA) where: Base-Base interactions energy: -198.190 where: short stacking energy: -111.342 Base-Backbone interact. energy: -0.749 local terms energy: -165.094076 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -336.992561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.992561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.992561 (E_RNA) where: Base-Base interactions energy: -164.117 where: short stacking energy: -79.673 Base-Backbone interact. energy: 0.406 local terms energy: -173.281425 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -50.831 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -0.842 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: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -261.753357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.753357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.753357 (E_RNA) where: Base-Base interactions energy: -93.101 where: short stacking energy: -76.396 Base-Backbone interact. energy: -1.558 local terms energy: -167.093865 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -1.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -283.871106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.871106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.871106 (E_RNA) where: Base-Base interactions energy: -127.722 where: short stacking energy: -86.045 Base-Backbone interact. energy: 3.646 local terms energy: -159.795690 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -48.385 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: 3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -231.816762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.816762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.816762 (E_RNA) where: Base-Base interactions energy: -96.479 where: short stacking energy: -73.567 Base-Backbone interact. energy: 0.441 local terms energy: -135.779145 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -594.910177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.910177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910177 (E_RNA) where: Base-Base interactions energy: -351.147 where: short stacking energy: -168.884 Base-Backbone interact. energy: 0.125 local terms energy: -243.887841 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -38.219 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -574.435614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.435614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.435614 (E_RNA) where: Base-Base interactions energy: -350.281 where: short stacking energy: -174.017 Base-Backbone interact. energy: 0.012 local terms energy: -224.166678 where: bonds (distance) C4'-P energy: -54.170 bonds (distance) P-C4' energy: -61.522 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -22.361 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -474.614006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.614006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.614006 (E_RNA) where: Base-Base interactions energy: -282.089 where: short stacking energy: -149.663 Base-Backbone interact. energy: 0.353 local terms energy: -192.877353 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -549.982658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.982658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.982658 (E_RNA) where: Base-Base interactions energy: -333.344 where: short stacking energy: -156.789 Base-Backbone interact. energy: 0.066 local terms energy: -216.704503 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -348.632002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.632002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.632002 (E_RNA) where: Base-Base interactions energy: -166.745 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.244 local terms energy: -181.642864 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -50.752 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -22.753 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: 5 Temperature: 1.150000 Total energy: -372.969451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.969451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.969451 (E_RNA) where: Base-Base interactions energy: -202.296 where: short stacking energy: -107.050 Base-Backbone interact. energy: -3.150 local terms energy: -167.524358 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -357.000765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.000765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.000765 (E_RNA) where: Base-Base interactions energy: -176.500 where: short stacking energy: -105.574 Base-Backbone interact. energy: -1.105 local terms energy: -179.395598 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -267.008809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.008809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.008809 (E_RNA) where: Base-Base interactions energy: -87.552 where: short stacking energy: -65.333 Base-Backbone interact. energy: -0.800 local terms energy: -178.656764 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -35.411 tors. eta vs tors. theta energy: -4.422 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -241.708007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.708007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.708007 (E_RNA) where: Base-Base interactions energy: -90.975 where: short stacking energy: -52.879 Base-Backbone interact. energy: -1.057 local terms energy: -149.675529 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: 8.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -238.735657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.735657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.735657 (E_RNA) where: Base-Base interactions energy: -80.176 where: short stacking energy: -70.566 Base-Backbone interact. energy: 4.884 local terms energy: -163.443862 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: 3.000 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -643.073151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.073151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.073151 (E_RNA) where: Base-Base interactions energy: -396.589 where: short stacking energy: -198.233 Base-Backbone interact. energy: -2.008 local terms energy: -244.477051 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -628.516065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.516065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.516065 (E_RNA) where: Base-Base interactions energy: -394.959 where: short stacking energy: -187.004 Base-Backbone interact. energy: -0.219 local terms energy: -233.337856 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -543.443020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.443020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.443020 (E_RNA) where: Base-Base interactions energy: -324.417 where: short stacking energy: -167.762 Base-Backbone interact. energy: -1.962 local terms energy: -217.064734 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -50.753 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -34.110 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: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -468.294886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.294886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.294886 (E_RNA) where: Base-Base interactions energy: -268.746 where: short stacking energy: -137.931 Base-Backbone interact. energy: -1.568 local terms energy: -197.980490 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -53.179 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -526.096908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.096908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.096908 (E_RNA) where: Base-Base interactions energy: -323.898 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.853 local terms energy: -201.345936 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -309.104882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.104882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.104882 (E_RNA) where: Base-Base interactions energy: -127.410 where: short stacking energy: -89.692 Base-Backbone interact. energy: 0.763 local terms energy: -182.457795 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -2.369 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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -398.858001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.858001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.858001 (E_RNA) where: Base-Base interactions energy: -207.511 where: short stacking energy: -122.848 Base-Backbone interact. energy: -0.248 local terms energy: -191.098669 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -20.627 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -296.132818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.132818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.132818 (E_RNA) where: Base-Base interactions energy: -131.932 where: short stacking energy: -75.362 Base-Backbone interact. energy: -0.319 local terms energy: -163.881824 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -51.394 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: 3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -237.227177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.227177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.227177 (E_RNA) where: Base-Base interactions energy: -83.289 where: short stacking energy: -65.018 Base-Backbone interact. energy: -1.773 local terms energy: -152.165935 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: 4.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -251.869650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.869650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.869650 (E_RNA) where: Base-Base interactions energy: -100.985 where: short stacking energy: -54.417 Base-Backbone interact. energy: -0.480 local terms energy: -150.404845 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: 13.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -665.127078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.127078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.127078 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -200.880 Base-Backbone interact. energy: -1.750 local terms energy: -230.496512 where: bonds (distance) C4'-P energy: -54.353 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -633.679429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.679429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.679429 (E_RNA) where: Base-Base interactions energy: -395.321 where: short stacking energy: -184.960 Base-Backbone interact. energy: -1.237 local terms energy: -237.121880 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -52.686 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -42.187 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: 7 Temperature: 1.000000 Total energy: -527.997222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.997222 (E_RNA) where: Base-Base interactions energy: -312.978 where: short stacking energy: -155.992 Base-Backbone interact. energy: -1.851 local terms energy: -213.168268 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -553.135129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.135129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.135129 (E_RNA) where: Base-Base interactions energy: -330.037 where: short stacking energy: -160.060 Base-Backbone interact. energy: -1.892 local terms energy: -221.205859 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -57.590 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -437.937540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.937540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.937540 (E_RNA) where: Base-Base interactions energy: -229.081 where: short stacking energy: -125.116 Base-Backbone interact. energy: -2.971 local terms energy: -205.885393 where: bonds (distance) C4'-P energy: -57.494 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -386.125581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.125581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.125581 (E_RNA) where: Base-Base interactions energy: -199.512 where: short stacking energy: -127.150 Base-Backbone interact. energy: -1.750 local terms energy: -184.863639 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -330.960908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.960908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.960908 (E_RNA) where: Base-Base interactions energy: -148.975 where: short stacking energy: -101.097 Base-Backbone interact. energy: 0.632 local terms energy: -182.617514 where: bonds (distance) C4'-P energy: -53.796 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -40.757 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -339.706191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.706191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.706191 (E_RNA) where: Base-Base interactions energy: -182.402 where: short stacking energy: -87.955 Base-Backbone interact. energy: -1.667 local terms energy: -155.637551 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -245.042575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.042575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.042575 (E_RNA) where: Base-Base interactions energy: -98.841 where: short stacking energy: -67.880 Base-Backbone interact. energy: 1.067 local terms energy: -147.268539 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: 5.541 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -231.590401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.590401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.590401 (E_RNA) where: Base-Base interactions energy: -90.016 where: short stacking energy: -72.565 Base-Backbone interact. energy: -1.747 local terms energy: -139.827738 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: 2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -668.571054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.571054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.571054 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -190.757 Base-Backbone interact. energy: -2.855 local terms energy: -245.985508 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -44.874 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -610.301201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.301201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.301201 (E_RNA) where: Base-Base interactions energy: -364.528 where: short stacking energy: -200.018 Base-Backbone interact. energy: 2.753 local terms energy: -248.526916 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -57.466 flat angles P-C4'-P energy: -40.503 tors. eta vs tors. theta energy: -49.442 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: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -578.548459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.548459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.548459 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -176.281 Base-Backbone interact. energy: -0.716 local terms energy: -210.818925 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -506.186009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.186009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.186009 (E_RNA) where: Base-Base interactions energy: -287.698 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.896 local terms energy: -217.592483 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -39.501 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: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -460.651407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.651407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.651407 (E_RNA) where: Base-Base interactions energy: -263.391 where: short stacking energy: -135.268 Base-Backbone interact. energy: -0.917 local terms energy: -196.343849 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -394.728023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.728023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.728023 (E_RNA) where: Base-Base interactions energy: -206.018 where: short stacking energy: -106.688 Base-Backbone interact. energy: -1.013 local terms energy: -187.697618 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -370.135325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.135325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.135325 (E_RNA) where: Base-Base interactions energy: -191.179 where: short stacking energy: -108.606 Base-Backbone interact. energy: -1.673 local terms energy: -177.282526 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -279.156729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.156729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.156729 (E_RNA) where: Base-Base interactions energy: -99.184 where: short stacking energy: -79.269 Base-Backbone interact. energy: 0.130 local terms energy: -180.102169 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: 3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -239.140114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.140114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.140114 (E_RNA) where: Base-Base interactions energy: -91.747 where: short stacking energy: -58.436 Base-Backbone interact. energy: -0.255 local terms energy: -147.137652 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: 12.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -222.996212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.996212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.996212 (E_RNA) where: Base-Base interactions energy: -75.802 where: short stacking energy: -47.506 Base-Backbone interact. energy: -0.260 local terms energy: -146.935072 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: 14.549 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: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -682.172035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.172035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.172035 (E_RNA) where: Base-Base interactions energy: -435.296 where: short stacking energy: -208.680 Base-Backbone interact. energy: -4.922 local terms energy: -241.953179 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -45.347 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -628.723540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.723540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.723540 (E_RNA) where: Base-Base interactions energy: -365.817 where: short stacking energy: -206.827 Base-Backbone interact. energy: -1.546 local terms energy: -261.360706 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -60.238 flat angles C4'-P-C4' energy: -59.485 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -53.465 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: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -558.645191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.645191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.645191 (E_RNA) where: Base-Base interactions energy: -331.522 where: short stacking energy: -164.681 Base-Backbone interact. energy: -1.798 local terms energy: -225.324708 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -53.002 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -505.473031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.473031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.473031 (E_RNA) where: Base-Base interactions energy: -292.778 where: short stacking energy: -183.488 Base-Backbone interact. energy: -0.402 local terms energy: -212.292441 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -459.077806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.077806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.077806 (E_RNA) where: Base-Base interactions energy: -263.911 where: short stacking energy: -134.966 Base-Backbone interact. energy: 1.487 local terms energy: -196.653960 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -422.298242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.298242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.298242 (E_RNA) where: Base-Base interactions energy: -236.512 where: short stacking energy: -111.967 Base-Backbone interact. energy: -0.279 local terms energy: -185.506916 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -17.712 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: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -406.999063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.999063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.999063 (E_RNA) where: Base-Base interactions energy: -239.316 where: short stacking energy: -125.067 Base-Backbone interact. energy: -0.185 local terms energy: -167.497900 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -252.534067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.534067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.534067 (E_RNA) where: Base-Base interactions energy: -96.454 where: short stacking energy: -81.855 Base-Backbone interact. energy: -1.362 local terms energy: -154.717993 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: 5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -244.305253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.305253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.305253 (E_RNA) where: Base-Base interactions energy: -84.585 where: short stacking energy: -78.809 Base-Backbone interact. energy: -2.196 local terms energy: -157.524661 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: 8.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -240.199875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.199875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.199875 (E_RNA) where: Base-Base interactions energy: -87.671 where: short stacking energy: -69.374 Base-Backbone interact. energy: -1.402 local terms energy: -151.127237 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -683.856184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.856184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.856184 (E_RNA) where: Base-Base interactions energy: -454.057 where: short stacking energy: -205.284 Base-Backbone interact. energy: -2.871 local terms energy: -226.928054 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -53.946 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: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -634.832091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.832091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.832091 (E_RNA) where: Base-Base interactions energy: -383.597 where: short stacking energy: -204.818 Base-Backbone interact. energy: -0.582 local terms energy: -250.653508 where: bonds (distance) C4'-P energy: -54.223 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -533.121100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.121100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.121100 (E_RNA) where: Base-Base interactions energy: -328.912 where: short stacking energy: -154.798 Base-Backbone interact. energy: -1.384 local terms energy: -202.825851 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -24.835 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: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -507.762193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.762193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.762193 (E_RNA) where: Base-Base interactions energy: -291.168 where: short stacking energy: -172.973 Base-Backbone interact. energy: -0.883 local terms energy: -215.710874 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -50.696 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -42.198 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: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -462.498143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.498143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.498143 (E_RNA) where: Base-Base interactions energy: -247.711 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.127 local terms energy: -214.659968 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -434.784890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.784890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.784890 (E_RNA) where: Base-Base interactions energy: -239.925 where: short stacking energy: -98.324 Base-Backbone interact. energy: -2.484 local terms energy: -192.375927 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -57.003 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -12.522 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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -405.241757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.241757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.241757 (E_RNA) where: Base-Base interactions energy: -236.309 where: short stacking energy: -128.971 Base-Backbone interact. energy: 0.385 local terms energy: -169.318382 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -258.819313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.819313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.819313 (E_RNA) where: Base-Base interactions energy: -98.200 where: short stacking energy: -72.869 Base-Backbone interact. energy: 0.790 local terms energy: -161.409120 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: 10.221 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -243.024798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.024798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.024798 (E_RNA) where: Base-Base interactions energy: -89.539 where: short stacking energy: -72.351 Base-Backbone interact. energy: -1.639 local terms energy: -151.846651 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: 0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -244.573022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.573022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.573022 (E_RNA) where: Base-Base interactions energy: -112.265 where: short stacking energy: -74.592 Base-Backbone interact. energy: 3.463 local terms energy: -135.770620 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -2.380 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: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -665.329054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.329054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.329054 (E_RNA) where: Base-Base interactions energy: -425.244 where: short stacking energy: -188.754 Base-Backbone interact. energy: -2.335 local terms energy: -237.750221 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -34.450 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: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -615.196880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.196880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.196880 (E_RNA) where: Base-Base interactions energy: -384.318 where: short stacking energy: -190.756 Base-Backbone interact. energy: -1.501 local terms energy: -229.378366 where: bonds (distance) C4'-P energy: -52.985 bonds (distance) P-C4' energy: -57.801 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -545.983706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.983706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.983706 (E_RNA) where: Base-Base interactions energy: -341.241 where: short stacking energy: -154.849 Base-Backbone interact. energy: -1.420 local terms energy: -203.321794 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -17.841 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -539.313298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.313298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.313298 (E_RNA) where: Base-Base interactions energy: -335.094 where: short stacking energy: -186.647 Base-Backbone interact. energy: -0.817 local terms energy: -203.402739 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -504.244727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.244727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.244727 (E_RNA) where: Base-Base interactions energy: -300.098 where: short stacking energy: -147.056 Base-Backbone interact. energy: -1.165 local terms energy: -202.981555 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -367.008852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.008852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.008852 (E_RNA) where: Base-Base interactions energy: -187.645 where: short stacking energy: -122.241 Base-Backbone interact. energy: -1.029 local terms energy: -178.334725 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -20.479 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: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -385.862534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.862534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.862534 (E_RNA) where: Base-Base interactions energy: -217.904 where: short stacking energy: -115.148 Base-Backbone interact. energy: 3.240 local terms energy: -171.199415 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -293.822832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.822832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.822832 (E_RNA) where: Base-Base interactions energy: -150.390 where: short stacking energy: -93.034 Base-Backbone interact. energy: -1.545 local terms energy: -141.888107 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -0.026 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: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -236.777070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.777070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.777070 (E_RNA) where: Base-Base interactions energy: -89.829 where: short stacking energy: -76.226 Base-Backbone interact. energy: -0.866 local terms energy: -146.082738 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -243.074351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.074351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.074351 (E_RNA) where: Base-Base interactions energy: -102.651 where: short stacking energy: -79.674 Base-Backbone interact. energy: 0.946 local terms energy: -141.369342 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: 4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -649.967939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.967939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.967939 (E_RNA) where: Base-Base interactions energy: -402.000 where: short stacking energy: -223.241 Base-Backbone interact. energy: -1.438 local terms energy: -246.530166 where: bonds (distance) C4'-P energy: -52.334 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -56.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -636.408547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.408547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.408547 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -179.896 Base-Backbone interact. energy: -1.895 local terms energy: -221.480209 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -53.630 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -44.294 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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -567.957849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.957849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.957849 (E_RNA) where: Base-Base interactions energy: -367.223 where: short stacking energy: -171.293 Base-Backbone interact. energy: 2.304 local terms energy: -203.039343 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -550.282744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.282744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282744 (E_RNA) where: Base-Base interactions energy: -334.434 where: short stacking energy: -171.863 Base-Backbone interact. energy: -1.185 local terms energy: -214.663300 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -51.116 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -490.312696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.312696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.312696 (E_RNA) where: Base-Base interactions energy: -272.047 where: short stacking energy: -141.136 Base-Backbone interact. energy: -1.316 local terms energy: -216.949598 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -26.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -443.991658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.991658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.991658 (E_RNA) where: Base-Base interactions energy: -243.064 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.675 local terms energy: -200.252595 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -22.553 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: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -404.476336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.476336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.476336 (E_RNA) where: Base-Base interactions energy: -219.504 where: short stacking energy: -129.427 Base-Backbone interact. energy: 0.729 local terms energy: -185.701663 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -31.512 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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -319.803942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.803942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.803942 (E_RNA) where: Base-Base interactions energy: -147.208 where: short stacking energy: -84.873 Base-Backbone interact. energy: 0.467 local terms energy: -173.062941 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -230.784506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.784506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.784506 (E_RNA) where: Base-Base interactions energy: -90.598 where: short stacking energy: -63.520 Base-Backbone interact. energy: 2.439 local terms energy: -142.625377 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: 10.562 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: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -220.804276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.804276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.804276 (E_RNA) where: Base-Base interactions energy: -76.192 where: short stacking energy: -66.767 Base-Backbone interact. energy: -0.719 local terms energy: -143.893370 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: 1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -674.347169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.347169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.347169 (E_RNA) where: Base-Base interactions energy: -416.816 where: short stacking energy: -221.367 Base-Backbone interact. energy: -1.947 local terms energy: -255.583965 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -57.546 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -683.400470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.400470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.400470 (E_RNA) where: Base-Base interactions energy: -444.694 where: short stacking energy: -205.734 Base-Backbone interact. energy: -0.506 local terms energy: -238.199766 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -613.940935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.940935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.940935 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -185.816 Base-Backbone interact. energy: 0.508 local terms energy: -223.693869 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -575.413524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.413524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.413524 (E_RNA) where: Base-Base interactions energy: -359.664 where: short stacking energy: -194.123 Base-Backbone interact. energy: -0.124 local terms energy: -215.625773 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -467.550736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.550736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.550736 (E_RNA) where: Base-Base interactions energy: -269.911 where: short stacking energy: -133.637 Base-Backbone interact. energy: -1.622 local terms energy: -196.017746 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -19.513 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: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -440.372946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.372946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.372946 (E_RNA) where: Base-Base interactions energy: -227.837 where: short stacking energy: -114.313 Base-Backbone interact. energy: -2.706 local terms energy: -209.829731 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -408.266470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.266470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.266470 (E_RNA) where: Base-Base interactions energy: -221.683 where: short stacking energy: -124.110 Base-Backbone interact. energy: 0.026 local terms energy: -186.609675 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -330.454351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.454351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.454351 (E_RNA) where: Base-Base interactions energy: -146.891 where: short stacking energy: -96.110 Base-Backbone interact. energy: -0.771 local terms energy: -182.792207 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -11.599 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: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -232.885632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.885632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.885632 (E_RNA) where: Base-Base interactions energy: -82.213 where: short stacking energy: -60.987 Base-Backbone interact. energy: -1.255 local terms energy: -149.417493 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: 4.361 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: 13 Temperature: 1.350000 Total energy: -248.225619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.225619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.225619 (E_RNA) where: Base-Base interactions energy: -90.552 where: short stacking energy: -70.985 Base-Backbone interact. energy: -0.760 local terms energy: -156.914194 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -744.714155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.714155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.714155 (E_RNA) where: Base-Base interactions energy: -494.173 where: short stacking energy: -205.020 Base-Backbone interact. energy: -0.033 local terms energy: -250.507578 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -43.540 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -665.670049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.670049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.670049 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -211.319 Base-Backbone interact. energy: -1.733 local terms energy: -248.718172 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -39.165 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -672.300485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.300485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.300485 (E_RNA) where: Base-Base interactions energy: -443.772 where: short stacking energy: -166.084 Base-Backbone interact. energy: -2.027 local terms energy: -226.501364 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -36.484 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -611.644528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.644528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.644528 (E_RNA) where: Base-Base interactions energy: -369.353 where: short stacking energy: -183.116 Base-Backbone interact. energy: 0.870 local terms energy: -243.161547 where: bonds (distance) C4'-P energy: -49.916 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -52.665 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: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -478.102400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.102400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.102400 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.532 local terms energy: -212.638537 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -32.689 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: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -481.914620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.914620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.914620 (E_RNA) where: Base-Base interactions energy: -293.037 where: short stacking energy: -135.612 Base-Backbone interact. energy: 4.654 local terms energy: -193.532377 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -26.351 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: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -337.887484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.887484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.887484 (E_RNA) where: Base-Base interactions energy: -149.157 where: short stacking energy: -98.836 Base-Backbone interact. energy: -1.025 local terms energy: -187.705187 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -399.244143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.244143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.244143 (E_RNA) where: Base-Base interactions energy: -216.280 where: short stacking energy: -114.135 Base-Backbone interact. energy: 0.388 local terms energy: -183.352458 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -263.810590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.810590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.810590 (E_RNA) where: Base-Base interactions energy: -105.679 where: short stacking energy: -81.677 Base-Backbone interact. energy: -1.307 local terms energy: -156.825392 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -33.031 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: 14 Temperature: 1.350000 Total energy: -273.508142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.508142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.508142 (E_RNA) where: Base-Base interactions energy: -135.847 where: short stacking energy: -78.686 Base-Backbone interact. energy: -1.817 local terms energy: -135.844477 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -28.318 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: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -725.614779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.614779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.614779 (E_RNA) where: Base-Base interactions energy: -472.614 where: short stacking energy: -196.228 Base-Backbone interact. energy: -2.724 local terms energy: -250.277092 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -53.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -718.282042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.282042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.282042 (E_RNA) where: Base-Base interactions energy: -476.585 where: short stacking energy: -184.191 Base-Backbone interact. energy: -0.964 local terms energy: -240.732192 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -46.841 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -626.163917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.163917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.163917 (E_RNA) where: Base-Base interactions energy: -389.282 where: short stacking energy: -183.486 Base-Backbone interact. energy: -2.272 local terms energy: -234.610715 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -661.741633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.741633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.741633 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -189.827 Base-Backbone interact. energy: -1.194 local terms energy: -230.478739 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -53.983 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -486.354569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.354569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.354569 (E_RNA) where: Base-Base interactions energy: -278.060 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.447 local terms energy: -207.847068 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -489.167530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.167530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.167530 (E_RNA) where: Base-Base interactions energy: -287.352 where: short stacking energy: -160.917 Base-Backbone interact. energy: -1.394 local terms energy: -200.420920 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -30.262 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: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -360.783921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.783921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.783921 (E_RNA) where: Base-Base interactions energy: -170.079 where: short stacking energy: -111.068 Base-Backbone interact. energy: -0.703 local terms energy: -190.001842 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -406.566359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.566359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.566359 (E_RNA) where: Base-Base interactions energy: -228.066 where: short stacking energy: -123.730 Base-Backbone interact. energy: 0.127 local terms energy: -178.627161 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -21.878 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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -271.502400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.502400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.502400 (E_RNA) where: Base-Base interactions energy: -111.597 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.889 local terms energy: -159.016725 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -290.881710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.881710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.881710 (E_RNA) where: Base-Base interactions energy: -155.181 where: short stacking energy: -91.263 Base-Backbone interact. energy: 3.472 local terms energy: -139.172053 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -760.937339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.937339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.937339 (E_RNA) where: Base-Base interactions energy: -515.464 where: short stacking energy: -197.351 Base-Backbone interact. energy: 1.532 local terms energy: -247.005326 where: bonds (distance) C4'-P energy: -60.913 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -688.476279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.476279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.476279 (E_RNA) where: Base-Base interactions energy: -452.980 where: short stacking energy: -210.642 Base-Backbone interact. energy: -3.003 local terms energy: -232.493093 where: bonds (distance) C4'-P energy: -57.038 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -35.719 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -656.903922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.903922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.903922 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -181.803 Base-Backbone interact. energy: 0.354 local terms energy: -224.717381 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -48.949 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: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -579.934060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.934060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.934060 (E_RNA) where: Base-Base interactions energy: -351.382 where: short stacking energy: -175.623 Base-Backbone interact. energy: -0.927 local terms energy: -227.624617 where: bonds (distance) C4'-P energy: -56.876 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.125 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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -507.809360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.809360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.809360 (E_RNA) where: Base-Base interactions energy: -290.947 where: short stacking energy: -158.204 Base-Backbone interact. energy: 2.383 local terms energy: -219.245504 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -55.976 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -424.391444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.391444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.391444 (E_RNA) where: Base-Base interactions energy: -221.252 where: short stacking energy: -125.059 Base-Backbone interact. energy: -1.205 local terms energy: -201.934838 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -54.725 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -424.450669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.450669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.450669 (E_RNA) where: Base-Base interactions energy: -226.545 where: short stacking energy: -120.265 Base-Backbone interact. energy: -0.563 local terms energy: -197.343178 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -52.704 flat angles P-C4'-P energy: -32.873 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: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -333.140534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.140534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.140534 (E_RNA) where: Base-Base interactions energy: -146.232 where: short stacking energy: -101.667 Base-Backbone interact. energy: -0.903 local terms energy: -186.005357 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -26.993 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -236.965023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.965023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.965023 (E_RNA) where: Base-Base interactions energy: -80.923 where: short stacking energy: -73.857 Base-Backbone interact. energy: 0.130 local terms energy: -156.172519 where: bonds (distance) C4'-P energy: -55.734 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: 8.706 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -262.794514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.794514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.794514 (E_RNA) where: Base-Base interactions energy: -96.313 where: short stacking energy: -89.734 Base-Backbone interact. energy: 0.078 local terms energy: -166.559359 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -763.044191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.044191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.044191 (E_RNA) where: Base-Base interactions energy: -529.399 where: short stacking energy: -187.824 Base-Backbone interact. energy: 0.873 local terms energy: -234.517996 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -41.358 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: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -683.714718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.714718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.714718 (E_RNA) where: Base-Base interactions energy: -445.340 where: short stacking energy: -206.493 Base-Backbone interact. energy: -1.790 local terms energy: -236.585533 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -698.854170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.854170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.854170 (E_RNA) where: Base-Base interactions energy: -448.474 where: short stacking energy: -212.370 Base-Backbone interact. energy: -2.107 local terms energy: -248.272419 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -43.199 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -588.251801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.251801 (E_RNA) where: Base-Base interactions energy: -355.973 where: short stacking energy: -186.794 Base-Backbone interact. energy: 0.278 local terms energy: -232.556913 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -525.651588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.651588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.651588 (E_RNA) where: Base-Base interactions energy: -324.375 where: short stacking energy: -152.642 Base-Backbone interact. energy: 1.015 local terms energy: -202.291227 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -422.305641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.305641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.305641 (E_RNA) where: Base-Base interactions energy: -235.865 where: short stacking energy: -136.164 Base-Backbone interact. energy: 0.622 local terms energy: -187.062259 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -416.482184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.482184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.482184 (E_RNA) where: Base-Base interactions energy: -220.242 where: short stacking energy: -120.875 Base-Backbone interact. energy: -2.255 local terms energy: -193.985357 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -18.918 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: 17 Temperature: 1.250000 Total energy: -389.502904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.502904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.502904 (E_RNA) where: Base-Base interactions energy: -206.161 where: short stacking energy: -104.539 Base-Backbone interact. energy: -1.192 local terms energy: -182.150198 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -53.574 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -235.109880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.109880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.109880 (E_RNA) where: Base-Base interactions energy: -72.316 where: short stacking energy: -58.147 Base-Backbone interact. energy: -0.735 local terms energy: -162.058410 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: 3.304 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: 17 Temperature: 1.350000 Total energy: -235.324680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.324680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.324680 (E_RNA) where: Base-Base interactions energy: -99.765 where: short stacking energy: -69.377 Base-Backbone interact. energy: -0.145 local terms energy: -135.415330 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: 4.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -778.895738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.895738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.895738 (E_RNA) where: Base-Base interactions energy: -535.405 where: short stacking energy: -199.964 Base-Backbone interact. energy: -1.186 local terms energy: -242.304382 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -48.869 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: 18 Temperature: 0.950000 Total energy: -650.192903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.192903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.192903 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -190.968 Base-Backbone interact. energy: -1.267 local terms energy: -241.140838 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -44.923 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -705.752761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.752761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.752761 (E_RNA) where: Base-Base interactions energy: -453.528 where: short stacking energy: -183.595 Base-Backbone interact. energy: 0.634 local terms energy: -252.859184 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -46.483 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: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -557.658425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.658425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.658425 (E_RNA) where: Base-Base interactions energy: -334.254 where: short stacking energy: -182.130 Base-Backbone interact. energy: -1.168 local terms energy: -222.236048 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -53.989 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -581.210690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.210690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.210690 (E_RNA) where: Base-Base interactions energy: -371.124 where: short stacking energy: -143.396 Base-Backbone interact. energy: 0.499 local terms energy: -210.585637 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -54.379 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -452.143871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.143871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.143871 (E_RNA) where: Base-Base interactions energy: -263.440 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.678 local terms energy: -188.025973 where: bonds (distance) C4'-P energy: -40.695 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -365.706669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.706669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.706669 (E_RNA) where: Base-Base interactions energy: -183.522 where: short stacking energy: -105.502 Base-Backbone interact. energy: -2.764 local terms energy: -179.420437 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -381.902057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.902057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.902057 (E_RNA) where: Base-Base interactions energy: -204.529 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.150 local terms energy: -177.222667 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -235.080489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.080489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.080489 (E_RNA) where: Base-Base interactions energy: -94.949 where: short stacking energy: -83.020 Base-Backbone interact. energy: -1.058 local terms energy: -139.073540 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -232.367822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.367822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.367822 (E_RNA) where: Base-Base interactions energy: -87.119 where: short stacking energy: -75.457 Base-Backbone interact. energy: 1.694 local terms energy: -146.943197 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -14.036 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: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -793.478605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.478605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.478605 (E_RNA) where: Base-Base interactions energy: -539.566 where: short stacking energy: -213.214 Base-Backbone interact. energy: -4.584 local terms energy: -249.328404 where: bonds (distance) C4'-P energy: -56.259 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -778.988511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.988511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.988511 (E_RNA) where: Base-Base interactions energy: -529.315 where: short stacking energy: -225.209 Base-Backbone interact. energy: -1.718 local terms energy: -247.955598 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -631.294880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.294880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.294880 (E_RNA) where: Base-Base interactions energy: -402.153 where: short stacking energy: -179.865 Base-Backbone interact. energy: -3.000 local terms energy: -226.142277 where: bonds (distance) C4'-P energy: -49.330 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -55.805 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -36.886 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: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -543.692989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.692989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.692989 (E_RNA) where: Base-Base interactions energy: -319.046 where: short stacking energy: -164.552 Base-Backbone interact. energy: -2.408 local terms energy: -222.239484 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -571.145901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.145901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.145901 (E_RNA) where: Base-Base interactions energy: -358.248 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.311 local terms energy: -212.586763 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -57.471 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -449.448995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.448995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.448995 (E_RNA) where: Base-Base interactions energy: -250.840 where: short stacking energy: -113.267 Base-Backbone interact. energy: -1.253 local terms energy: -197.355064 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -432.049314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.049314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.049314 (E_RNA) where: Base-Base interactions energy: -259.097 where: short stacking energy: -125.782 Base-Backbone interact. energy: 1.655 local terms energy: -174.607136 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -338.007226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.007226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.007226 (E_RNA) where: Base-Base interactions energy: -188.461 where: short stacking energy: -97.838 Base-Backbone interact. energy: -2.034 local terms energy: -147.512112 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -7.919 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: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -264.625416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.625416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.625416 (E_RNA) where: Base-Base interactions energy: -104.544 where: short stacking energy: -62.038 Base-Backbone interact. energy: 2.720 local terms energy: -162.801514 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -15.193 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: 19 Temperature: 1.350000 Total energy: -224.013325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.013325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.013325 (E_RNA) where: Base-Base interactions energy: -70.958 where: short stacking energy: -59.258 Base-Backbone interact. energy: -0.565 local terms energy: -152.490390 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -787.328044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.328044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.328044 (E_RNA) where: Base-Base interactions energy: -522.689 where: short stacking energy: -226.979 Base-Backbone interact. energy: -0.068 local terms energy: -264.570648 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -788.212833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.212833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.212833 (E_RNA) where: Base-Base interactions energy: -539.759 where: short stacking energy: -211.858 Base-Backbone interact. energy: -1.769 local terms energy: -246.685216 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -57.323 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -632.161939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.161939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.161939 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -186.401 Base-Backbone interact. energy: -1.611 local terms energy: -225.047425 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -551.490728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.490728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.490728 (E_RNA) where: Base-Base interactions energy: -345.243 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.981 local terms energy: -205.266660 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -589.951471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.951471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.951471 (E_RNA) where: Base-Base interactions energy: -373.849 where: short stacking energy: -166.394 Base-Backbone interact. energy: 1.103 local terms energy: -217.205814 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -492.094292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.094292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.094292 (E_RNA) where: Base-Base interactions energy: -298.249 where: short stacking energy: -154.815 Base-Backbone interact. energy: -1.114 local terms energy: -192.730773 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -377.678035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.678035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.678035 (E_RNA) where: Base-Base interactions energy: -179.292 where: short stacking energy: -120.636 Base-Backbone interact. energy: -1.096 local terms energy: -197.289947 where: bonds (distance) C4'-P energy: -55.310 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -303.954026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.954026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.954026 (E_RNA) where: Base-Base interactions energy: -132.252 where: short stacking energy: -69.096 Base-Backbone interact. energy: -0.021 local terms energy: -171.680684 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -1.964 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: 20 Temperature: 1.300000 Total energy: -249.849655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.849655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.849655 (E_RNA) where: Base-Base interactions energy: -110.887 where: short stacking energy: -63.194 Base-Backbone interact. energy: -0.756 local terms energy: -138.206901 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: 6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -222.205688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.205688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.205688 (E_RNA) where: Base-Base interactions energy: -89.642 where: short stacking energy: -62.388 Base-Backbone interact. energy: 0.787 local terms energy: -133.350258 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -802.868697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.868697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.868697 (E_RNA) where: Base-Base interactions energy: -537.485 where: short stacking energy: -208.432 Base-Backbone interact. energy: -0.960 local terms energy: -264.423384 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -61.862 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: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -794.263619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.263619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.263619 (E_RNA) where: Base-Base interactions energy: -549.381 where: short stacking energy: -212.262 Base-Backbone interact. energy: -2.457 local terms energy: -242.426088 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -54.414 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: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -609.910902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.910902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910902 (E_RNA) where: Base-Base interactions energy: -375.986 where: short stacking energy: -161.738 Base-Backbone interact. energy: 0.344 local terms energy: -234.268657 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -661.194319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.194319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.194319 (E_RNA) where: Base-Base interactions energy: -418.064 where: short stacking energy: -181.361 Base-Backbone interact. energy: -0.848 local terms energy: -242.282459 where: bonds (distance) C4'-P energy: -48.930 bonds (distance) P-C4' energy: -53.823 flat angles C4'-P-C4' energy: -52.931 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -564.769547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.769547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769547 (E_RNA) where: Base-Base interactions energy: -368.357 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.577 local terms energy: -195.834681 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -483.642231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.642231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.642231 (E_RNA) where: Base-Base interactions energy: -277.355 where: short stacking energy: -131.708 Base-Backbone interact. energy: -1.432 local terms energy: -204.854912 where: bonds (distance) C4'-P energy: -54.841 bonds (distance) P-C4' energy: -57.442 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -403.476203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.476203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.476203 (E_RNA) where: Base-Base interactions energy: -230.273 where: short stacking energy: -98.152 Base-Backbone interact. energy: -2.541 local terms energy: -170.662377 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -276.017986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.017986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.017986 (E_RNA) where: Base-Base interactions energy: -102.883 where: short stacking energy: -85.526 Base-Backbone interact. energy: -1.548 local terms energy: -171.587607 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -6.594 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: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -323.080468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.080468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.080468 (E_RNA) where: Base-Base interactions energy: -188.119 where: short stacking energy: -97.523 Base-Backbone interact. energy: 0.196 local terms energy: -135.157590 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: 4.412 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -232.693454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.693454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.693454 (E_RNA) where: Base-Base interactions energy: -87.768 where: short stacking energy: -71.401 Base-Backbone interact. energy: -1.049 local terms energy: -143.875981 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: 7.087 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: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -804.008573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.008573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.008573 (E_RNA) where: Base-Base interactions energy: -554.732 where: short stacking energy: -215.868 Base-Backbone interact. energy: -1.865 local terms energy: -247.411666 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -56.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -797.695029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.695029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.695029 (E_RNA) where: Base-Base interactions energy: -535.041 where: short stacking energy: -235.957 Base-Backbone interact. energy: -0.954 local terms energy: -261.699741 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -69.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -665.046373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.046373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.046373 (E_RNA) where: Base-Base interactions energy: -420.177 where: short stacking energy: -194.658 Base-Backbone interact. energy: -0.047 local terms energy: -244.822539 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -51.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -552.549058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.549058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.549058 (E_RNA) where: Base-Base interactions energy: -345.185 where: short stacking energy: -148.034 Base-Backbone interact. energy: -4.178 local terms energy: -203.185918 where: bonds (distance) C4'-P energy: -51.853 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -32.141 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -600.217503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.217503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217503 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -187.910 Base-Backbone interact. energy: 5.895 local terms energy: -211.030824 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -43.455 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: 22 Temperature: 1.150000 Total energy: -466.331555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.331555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.331555 (E_RNA) where: Base-Base interactions energy: -268.867 where: short stacking energy: -134.934 Base-Backbone interact. energy: -1.114 local terms energy: -196.350428 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -431.104698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.104698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.104698 (E_RNA) where: Base-Base interactions energy: -246.073 where: short stacking energy: -116.991 Base-Backbone interact. energy: -1.646 local terms energy: -183.386021 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -25.032 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: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -293.710266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.710266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.710266 (E_RNA) where: Base-Base interactions energy: -130.254 where: short stacking energy: -91.304 Base-Backbone interact. energy: 0.892 local terms energy: -164.348775 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -48.411 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -6.932 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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -356.182932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.182932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.182932 (E_RNA) where: Base-Base interactions energy: -186.133 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.533 local terms energy: -169.517166 where: bonds (distance) C4'-P energy: -37.755 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -17.545 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -241.339237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.339237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.339237 (E_RNA) where: Base-Base interactions energy: -97.793 where: short stacking energy: -71.468 Base-Backbone interact. energy: -1.212 local terms energy: -142.334243 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: 7.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -809.462650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.462650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.462650 (E_RNA) where: Base-Base interactions energy: -552.181 where: short stacking energy: -224.639 Base-Backbone interact. energy: -0.378 local terms energy: -256.903172 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -784.802117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.802117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.802117 (E_RNA) where: Base-Base interactions energy: -529.084 where: short stacking energy: -216.908 Base-Backbone interact. energy: -1.088 local terms energy: -254.630156 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -59.437 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -683.140579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.140579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.140579 (E_RNA) where: Base-Base interactions energy: -458.038 where: short stacking energy: -197.886 Base-Backbone interact. energy: -0.508 local terms energy: -224.594602 where: bonds (distance) C4'-P energy: -42.235 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -640.620740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.620740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.620740 (E_RNA) where: Base-Base interactions energy: -431.006 where: short stacking energy: -184.008 Base-Backbone interact. energy: 1.197 local terms energy: -210.811798 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -39.265 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: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -542.905491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.905491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.905491 (E_RNA) where: Base-Base interactions energy: -331.324 where: short stacking energy: -167.756 Base-Backbone interact. energy: 0.373 local terms energy: -211.954328 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -24.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -499.998434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.998434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.998434 (E_RNA) where: Base-Base interactions energy: -287.183 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.198 local terms energy: -212.617464 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -34.958 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: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -436.974848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.974848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.974848 (E_RNA) where: Base-Base interactions energy: -243.134 where: short stacking energy: -136.734 Base-Backbone interact. energy: 0.116 local terms energy: -193.955990 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -31.883 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: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -372.183608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.183608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.183608 (E_RNA) where: Base-Base interactions energy: -194.362 where: short stacking energy: -103.706 Base-Backbone interact. energy: -1.069 local terms energy: -176.752295 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -8.166 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: 23 Temperature: 1.300000 Total energy: -241.853047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.853047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.853047 (E_RNA) where: Base-Base interactions energy: -83.775 where: short stacking energy: -78.034 Base-Backbone interact. energy: 1.977 local terms energy: -160.054867 where: bonds (distance) C4'-P energy: -45.780 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -222.820608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.820608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.820608 (E_RNA) where: Base-Base interactions energy: -83.722 where: short stacking energy: -62.267 Base-Backbone interact. energy: -1.425 local terms energy: -137.673378 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: 9.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -815.415304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.415304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.415304 (E_RNA) where: Base-Base interactions energy: -549.680 where: short stacking energy: -238.126 Base-Backbone interact. energy: 0.784 local terms energy: -266.518765 where: bonds (distance) C4'-P energy: -60.144 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -65.413 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: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -776.694593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.694593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.694593 (E_RNA) where: Base-Base interactions energy: -545.536 where: short stacking energy: -202.555 Base-Backbone interact. energy: -0.225 local terms energy: -230.932879 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -32.994 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: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -695.625940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.625940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.625940 (E_RNA) where: Base-Base interactions energy: -461.806 where: short stacking energy: -193.954 Base-Backbone interact. energy: -0.823 local terms energy: -232.997395 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -50.075 flat angles C4'-P-C4' energy: -59.300 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -696.491769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.491769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.491769 (E_RNA) where: Base-Base interactions energy: -464.462 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.205 local terms energy: -231.824447 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -588.293143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.293143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.293143 (E_RNA) where: Base-Base interactions energy: -370.556 where: short stacking energy: -176.027 Base-Backbone interact. energy: -1.292 local terms energy: -216.444841 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -45.834 flat angles P-C4'-P energy: -33.550 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -530.158020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.158020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.158020 (E_RNA) where: Base-Base interactions energy: -329.785 where: short stacking energy: -155.692 Base-Backbone interact. energy: -1.278 local terms energy: -199.094893 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -433.151198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.151198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.151198 (E_RNA) where: Base-Base interactions energy: -250.108 where: short stacking energy: -111.832 Base-Backbone interact. energy: 2.203 local terms energy: -185.245650 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -326.302578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.302578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.302578 (E_RNA) where: Base-Base interactions energy: -161.055 where: short stacking energy: -80.078 Base-Backbone interact. energy: -0.509 local terms energy: -164.738033 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: 11.641 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: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -266.451637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.451637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.451637 (E_RNA) where: Base-Base interactions energy: -118.064 where: short stacking energy: -94.491 Base-Backbone interact. energy: -0.997 local terms energy: -147.391474 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -24.072 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -279.796825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.796825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.796825 (E_RNA) where: Base-Base interactions energy: -141.449 where: short stacking energy: -66.068 Base-Backbone interact. energy: -0.280 local terms energy: -138.067851 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -47.163 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: 11.005 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: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -823.906811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.906811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.906811 (E_RNA) where: Base-Base interactions energy: -542.695 where: short stacking energy: -229.178 Base-Backbone interact. energy: -1.422 local terms energy: -279.789896 where: bonds (distance) C4'-P energy: -57.431 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -67.993 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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -814.646960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.646960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.646960 (E_RNA) where: Base-Base interactions energy: -558.125 where: short stacking energy: -223.032 Base-Backbone interact. energy: -1.169 local terms energy: -255.353512 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -671.999556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.999556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.999556 (E_RNA) where: Base-Base interactions energy: -446.830 where: short stacking energy: -184.911 Base-Backbone interact. energy: -1.131 local terms energy: -224.037646 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -685.668772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.668772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.668772 (E_RNA) where: Base-Base interactions energy: -447.499 where: short stacking energy: -175.690 Base-Backbone interact. energy: -2.022 local terms energy: -236.147872 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -581.883596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.883596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.883596 (E_RNA) where: Base-Base interactions energy: -358.894 where: short stacking energy: -180.013 Base-Backbone interact. energy: -1.997 local terms energy: -220.993130 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -518.470414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.470414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.470414 (E_RNA) where: Base-Base interactions energy: -314.604 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.815 local terms energy: -203.051711 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -447.178014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.178014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.178014 (E_RNA) where: Base-Base interactions energy: -251.666 where: short stacking energy: -127.424 Base-Backbone interact. energy: -1.473 local terms energy: -194.039553 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -347.912781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.912781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.912781 (E_RNA) where: Base-Base interactions energy: -191.294 where: short stacking energy: -108.848 Base-Backbone interact. energy: -0.162 local terms energy: -156.455936 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -238.244803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.244803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.244803 (E_RNA) where: Base-Base interactions energy: -96.809 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.292 local terms energy: -141.144344 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -17.035 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -274.313954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.313954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.313954 (E_RNA) where: Base-Base interactions energy: -116.365 where: short stacking energy: -58.323 Base-Backbone interact. energy: 0.590 local terms energy: -158.539270 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: 13.198 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: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -832.205955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.205955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.205955 (E_RNA) where: Base-Base interactions energy: -562.308 where: short stacking energy: -244.574 Base-Backbone interact. energy: -1.200 local terms energy: -268.698658 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -60.735 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -65.474 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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -794.397048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.397048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.397048 (E_RNA) where: Base-Base interactions energy: -551.160 where: short stacking energy: -218.144 Base-Backbone interact. energy: -1.443 local terms energy: -241.794679 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -31.000 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: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -693.249865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.249865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.249865 (E_RNA) where: Base-Base interactions energy: -460.662 where: short stacking energy: -189.966 Base-Backbone interact. energy: 0.045 local terms energy: -232.633074 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -42.821 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -693.402759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.402759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.402759 (E_RNA) where: Base-Base interactions energy: -446.556 where: short stacking energy: -201.789 Base-Backbone interact. energy: -0.384 local terms energy: -246.462613 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -50.765 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -601.988774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.988774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988774 (E_RNA) where: Base-Base interactions energy: -379.021 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.616 local terms energy: -222.351423 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -487.656392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.656392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.656392 (E_RNA) where: Base-Base interactions energy: -303.988 where: short stacking energy: -149.108 Base-Backbone interact. energy: -0.205 local terms energy: -183.463628 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -473.458363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.458363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.458363 (E_RNA) where: Base-Base interactions energy: -268.505 where: short stacking energy: -140.362 Base-Backbone interact. energy: -0.045 local terms energy: -204.908471 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -25.650 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: 26 Temperature: 1.250000 Total energy: -390.804308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.804308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.804308 (E_RNA) where: Base-Base interactions energy: -219.802 where: short stacking energy: -110.515 Base-Backbone interact. energy: 2.385 local terms energy: -173.387592 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -12.867 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -314.084074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.084074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.084074 (E_RNA) where: Base-Base interactions energy: -129.390 where: short stacking energy: -91.466 Base-Backbone interact. energy: -1.737 local terms energy: -182.957623 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -257.511934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.511934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.511934 (E_RNA) where: Base-Base interactions energy: -103.285 where: short stacking energy: -67.737 Base-Backbone interact. energy: -1.150 local terms energy: -153.077549 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: 0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -818.921770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.921770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.921770 (E_RNA) where: Base-Base interactions energy: -549.653 where: short stacking energy: -235.227 Base-Backbone interact. energy: -0.427 local terms energy: -268.841244 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -31.695 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: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -826.445053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.445053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.445053 (E_RNA) where: Base-Base interactions energy: -593.058 where: short stacking energy: -242.390 Base-Backbone interact. energy: -1.358 local terms energy: -232.028568 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -706.852756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.852756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.852756 (E_RNA) where: Base-Base interactions energy: -453.827 where: short stacking energy: -216.582 Base-Backbone interact. energy: -3.049 local terms energy: -249.975874 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -50.661 flat angles C4'-P-C4' energy: -55.279 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -67.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -660.075965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.075965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.075965 (E_RNA) where: Base-Base interactions energy: -454.540 where: short stacking energy: -184.160 Base-Backbone interact. energy: -0.356 local terms energy: -205.180744 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -603.611855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.611855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.611855 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -177.626 Base-Backbone interact. energy: 0.018 local terms energy: -219.616589 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -47.321 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -536.009343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.009343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.009343 (E_RNA) where: Base-Base interactions energy: -333.128 where: short stacking energy: -149.130 Base-Backbone interact. energy: 0.876 local terms energy: -203.756676 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -56.886 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -437.856388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.856388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.856388 (E_RNA) where: Base-Base interactions energy: -274.997 where: short stacking energy: -124.993 Base-Backbone interact. energy: 1.411 local terms energy: -164.269852 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -373.082943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.082943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.082943 (E_RNA) where: Base-Base interactions energy: -216.855 where: short stacking energy: -127.953 Base-Backbone interact. energy: 0.591 local terms energy: -156.818551 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -310.831343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.831343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.831343 (E_RNA) where: Base-Base interactions energy: -156.806 where: short stacking energy: -79.014 Base-Backbone interact. energy: 2.947 local terms energy: -156.972747 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -16.314 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: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -314.670599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.670599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.670599 (E_RNA) where: Base-Base interactions energy: -139.144 where: short stacking energy: -99.259 Base-Backbone interact. energy: -1.621 local terms energy: -173.905574 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -830.169082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.169082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.169082 (E_RNA) where: Base-Base interactions energy: -560.665 where: short stacking energy: -241.450 Base-Backbone interact. energy: -2.222 local terms energy: -267.282257 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -68.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -837.497119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.497119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.497119 (E_RNA) where: Base-Base interactions energy: -583.836 where: short stacking energy: -232.228 Base-Backbone interact. energy: -0.025 local terms energy: -253.635654 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -64.999 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: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -718.715453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.715453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.715453 (E_RNA) where: Base-Base interactions energy: -492.244 where: short stacking energy: -218.158 Base-Backbone interact. energy: -0.640 local terms energy: -225.831753 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -25.214 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: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -675.593897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.593897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.593897 (E_RNA) where: Base-Base interactions energy: -445.069 where: short stacking energy: -219.461 Base-Backbone interact. energy: -0.362 local terms energy: -230.163186 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -55.677 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: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -582.745929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.745929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.745929 (E_RNA) where: Base-Base interactions energy: -367.052 where: short stacking energy: -168.084 Base-Backbone interact. energy: -1.229 local terms energy: -214.464802 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -560.383890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.383890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.383890 (E_RNA) where: Base-Base interactions energy: -333.720 where: short stacking energy: -159.470 Base-Backbone interact. energy: -2.933 local terms energy: -223.730757 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -419.220798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.220798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.220798 (E_RNA) where: Base-Base interactions energy: -243.380 where: short stacking energy: -130.042 Base-Backbone interact. energy: -0.544 local terms energy: -175.297112 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -405.109726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.109726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.109726 (E_RNA) where: Base-Base interactions energy: -237.196 where: short stacking energy: -124.351 Base-Backbone interact. energy: 0.193 local terms energy: -168.107040 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -299.621710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.621710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.621710 (E_RNA) where: Base-Base interactions energy: -148.133 where: short stacking energy: -92.585 Base-Backbone interact. energy: 3.628 local terms energy: -155.116523 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -270.479145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.479145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.479145 (E_RNA) where: Base-Base interactions energy: -130.730 where: short stacking energy: -79.901 Base-Backbone interact. energy: 1.911 local terms energy: -141.660031 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -836.858865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.858865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.858865 (E_RNA) where: Base-Base interactions energy: -567.819 where: short stacking energy: -239.429 Base-Backbone interact. energy: -0.071 local terms energy: -268.969035 where: bonds (distance) C4'-P energy: -54.935 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -62.066 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: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -806.604574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.604574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.604574 (E_RNA) where: Base-Base interactions energy: -548.622 where: short stacking energy: -203.353 Base-Backbone interact. energy: -1.608 local terms energy: -256.374270 where: bonds (distance) C4'-P energy: -52.861 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -59.273 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -736.586628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.586628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.586628 (E_RNA) where: Base-Base interactions energy: -492.604 where: short stacking energy: -217.596 Base-Backbone interact. energy: -0.366 local terms energy: -243.617152 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -50.143 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: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -688.794233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.794233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.794233 (E_RNA) where: Base-Base interactions energy: -448.083 where: short stacking energy: -211.209 Base-Backbone interact. energy: -0.878 local terms energy: -239.833355 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -592.119081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.119081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.119081 (E_RNA) where: Base-Base interactions energy: -351.090 where: short stacking energy: -166.818 Base-Backbone interact. energy: -1.556 local terms energy: -239.473501 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -46.596 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: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -517.684509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.684509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.684509 (E_RNA) where: Base-Base interactions energy: -328.901 where: short stacking energy: -146.350 Base-Backbone interact. energy: -3.955 local terms energy: -184.828605 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -379.604127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.604127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.604127 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -110.801 Base-Backbone interact. energy: -0.380 local terms energy: -178.916154 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -10.946 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: 29 Temperature: 1.250000 Total energy: -400.417761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.417761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.417761 (E_RNA) where: Base-Base interactions energy: -224.445 where: short stacking energy: -109.541 Base-Backbone interact. energy: -1.022 local terms energy: -174.951246 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -24.500 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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -230.681203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.681203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.681203 (E_RNA) where: Base-Base interactions energy: -80.600 where: short stacking energy: -57.399 Base-Backbone interact. energy: -1.728 local terms energy: -148.353900 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: 10.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -303.704468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.704468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.704468 (E_RNA) where: Base-Base interactions energy: -143.532 where: short stacking energy: -74.020 Base-Backbone interact. energy: -0.376 local terms energy: -159.795894 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: 4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -818.800731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.800731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.800731 (E_RNA) where: Base-Base interactions energy: -559.172 where: short stacking energy: -227.151 Base-Backbone interact. energy: 0.873 local terms energy: -260.501068 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -64.717 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: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -827.586824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.586824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.586824 (E_RNA) where: Base-Base interactions energy: -577.971 where: short stacking energy: -232.576 Base-Backbone interact. energy: -0.929 local terms energy: -248.686750 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -59.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -702.587701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.587701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.587701 (E_RNA) where: Base-Base interactions energy: -452.826 where: short stacking energy: -190.839 Base-Backbone interact. energy: -1.327 local terms energy: -248.434337 where: bonds (distance) C4'-P energy: -50.274 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -765.861908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.861908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.861908 (E_RNA) where: Base-Base interactions energy: -513.078 where: short stacking energy: -219.706 Base-Backbone interact. energy: -0.656 local terms energy: -252.128377 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -63.411 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -616.874123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.874123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.874123 (E_RNA) where: Base-Base interactions energy: -381.634 where: short stacking energy: -179.229 Base-Backbone interact. energy: -3.021 local terms energy: -232.218838 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -557.211677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.211677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211677 (E_RNA) where: Base-Base interactions energy: -344.948 where: short stacking energy: -153.459 Base-Backbone interact. energy: -0.593 local terms energy: -211.671276 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -426.669338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.669338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.669338 (E_RNA) where: Base-Base interactions energy: -232.584 where: short stacking energy: -125.500 Base-Backbone interact. energy: -2.159 local terms energy: -191.926118 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -428.327327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.327327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.327327 (E_RNA) where: Base-Base interactions energy: -252.061 where: short stacking energy: -121.453 Base-Backbone interact. energy: -2.511 local terms energy: -173.755243 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -316.981416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.981416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.981416 (E_RNA) where: Base-Base interactions energy: -136.664 where: short stacking energy: -84.175 Base-Backbone interact. energy: -0.899 local terms energy: -179.418904 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -49.821 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -30.624 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: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -226.150798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.150798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.150798 (E_RNA) where: Base-Base interactions energy: -90.215 where: short stacking energy: -62.492 Base-Backbone interact. energy: -2.301 local terms energy: -133.634700 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: 12.864 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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -816.839515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.839515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.839515 (E_RNA) where: Base-Base interactions energy: -551.404 where: short stacking energy: -233.908 Base-Backbone interact. energy: -1.808 local terms energy: -263.627143 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -76.177 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: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -819.819398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.819398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.819398 (E_RNA) where: Base-Base interactions energy: -574.838 where: short stacking energy: -219.787 Base-Backbone interact. energy: -3.280 local terms energy: -241.701173 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -32.242 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: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -738.959669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.959669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.959669 (E_RNA) where: Base-Base interactions energy: -491.417 where: short stacking energy: -207.605 Base-Backbone interact. energy: -1.997 local terms energy: -245.545514 where: bonds (distance) C4'-P energy: -47.687 bonds (distance) P-C4' energy: -59.225 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -759.856014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.856014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.856014 (E_RNA) where: Base-Base interactions energy: -518.154 where: short stacking energy: -210.261 Base-Backbone interact. energy: 0.362 local terms energy: -242.063440 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -37.719 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -604.161629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.161629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161629 (E_RNA) where: Base-Base interactions energy: -374.460 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.896 local terms energy: -228.804798 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -42.502 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -417.981607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.981607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.981607 (E_RNA) where: Base-Base interactions energy: -238.338 where: short stacking energy: -111.036 Base-Backbone interact. energy: -1.946 local terms energy: -177.697175 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -26.783 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: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -510.215798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.215798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.215798 (E_RNA) where: Base-Base interactions energy: -325.816 where: short stacking energy: -144.208 Base-Backbone interact. energy: -1.241 local terms energy: -183.158749 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -389.393218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.393218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.393218 (E_RNA) where: Base-Base interactions energy: -210.473 where: short stacking energy: -110.344 Base-Backbone interact. energy: -0.603 local terms energy: -178.316865 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -44.636 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -9.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -336.823711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.823711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.823711 (E_RNA) where: Base-Base interactions energy: -176.741 where: short stacking energy: -86.562 Base-Backbone interact. energy: -1.131 local terms energy: -158.951384 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -13.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -239.945156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.945156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.945156 (E_RNA) where: Base-Base interactions energy: -100.262 where: short stacking energy: -76.624 Base-Backbone interact. energy: 0.808 local terms energy: -140.491000 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: 5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -848.925099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.925099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.925099 (E_RNA) where: Base-Base interactions energy: -581.140 where: short stacking energy: -228.001 Base-Backbone interact. energy: -0.605 local terms energy: -267.180170 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -57.472 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -44.009 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: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -792.279225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.279225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.279225 (E_RNA) where: Base-Base interactions energy: -514.116 where: short stacking energy: -230.856 Base-Backbone interact. energy: -1.844 local terms energy: -276.319174 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -61.993 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -67.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -772.312805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.312805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.312805 (E_RNA) where: Base-Base interactions energy: -540.304 where: short stacking energy: -210.095 Base-Backbone interact. energy: 3.756 local terms energy: -235.764995 where: bonds (distance) C4'-P energy: -57.203 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -711.296853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.296853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.296853 (E_RNA) where: Base-Base interactions energy: -487.588 where: short stacking energy: -192.153 Base-Backbone interact. energy: -0.524 local terms energy: -223.185243 where: bonds (distance) C4'-P energy: -51.710 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -597.787889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.787889 (E_RNA) where: Base-Base interactions energy: -383.327 where: short stacking energy: -187.462 Base-Backbone interact. energy: -3.480 local terms energy: -210.980270 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -423.032686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.032686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.032686 (E_RNA) where: Base-Base interactions energy: -236.078 where: short stacking energy: -133.360 Base-Backbone interact. energy: -0.902 local terms energy: -186.052493 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -505.828264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.828264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.828264 (E_RNA) where: Base-Base interactions energy: -308.614 where: short stacking energy: -143.011 Base-Backbone interact. energy: -1.423 local terms energy: -195.791063 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -24.858 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: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -383.283638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.283638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.283638 (E_RNA) where: Base-Base interactions energy: -198.332 where: short stacking energy: -116.264 Base-Backbone interact. energy: -0.696 local terms energy: -184.256172 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -366.973148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.973148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.973148 (E_RNA) where: Base-Base interactions energy: -210.889 where: short stacking energy: -113.267 Base-Backbone interact. energy: 2.376 local terms energy: -158.460928 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -46.228 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -234.856429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.856429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.856429 (E_RNA) where: Base-Base interactions energy: -79.514 where: short stacking energy: -63.449 Base-Backbone interact. energy: -1.097 local terms energy: -154.244545 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -45.205 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: 10.104 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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -833.085024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.085024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.085024 (E_RNA) where: Base-Base interactions energy: -559.683 where: short stacking energy: -211.212 Base-Backbone interact. energy: 0.149 local terms energy: -273.551084 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -48.788 tors. eta vs tors. theta energy: -57.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -808.801999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.801999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.801999 (E_RNA) where: Base-Base interactions energy: -550.618 where: short stacking energy: -228.471 Base-Backbone interact. energy: -1.530 local terms energy: -256.654077 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -57.197 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -60.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -781.852659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.852659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.852659 (E_RNA) where: Base-Base interactions energy: -542.325 where: short stacking energy: -234.229 Base-Backbone interact. energy: 0.322 local terms energy: -239.849968 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -665.288428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.288428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.288428 (E_RNA) where: Base-Base interactions energy: -435.142 where: short stacking energy: -179.963 Base-Backbone interact. energy: -0.893 local terms energy: -229.253709 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -586.246859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.246859 (E_RNA) where: Base-Base interactions energy: -351.334 where: short stacking energy: -184.613 Base-Backbone interact. energy: 1.064 local terms energy: -235.976722 where: bonds (distance) C4'-P energy: -56.619 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -519.704212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.704212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.704212 (E_RNA) where: Base-Base interactions energy: -329.287 where: short stacking energy: -139.266 Base-Backbone interact. energy: -2.880 local terms energy: -187.536601 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -410.838766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.838766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.838766 (E_RNA) where: Base-Base interactions energy: -227.968 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.556 local terms energy: -182.314517 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -368.789901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.789901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.789901 (E_RNA) where: Base-Base interactions energy: -187.571 where: short stacking energy: -100.672 Base-Backbone interact. energy: 1.600 local terms energy: -182.819373 where: bonds (distance) C4'-P energy: -43.689 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -39.669 flat angles P-C4'-P energy: -35.220 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -371.151419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.151419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.151419 (E_RNA) where: Base-Base interactions energy: -204.854 where: short stacking energy: -103.781 Base-Backbone interact. energy: -1.442 local terms energy: -164.855888 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -5.980 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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -222.239473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.239473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.239473 (E_RNA) where: Base-Base interactions energy: -87.013 where: short stacking energy: -61.135 Base-Backbone interact. energy: 0.898 local terms energy: -136.124106 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: 1.936 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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -868.107172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.107172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.107172 (E_RNA) where: Base-Base interactions energy: -600.866 where: short stacking energy: -227.619 Base-Backbone interact. energy: -2.046 local terms energy: -265.195002 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -810.329524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.329524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.329524 (E_RNA) where: Base-Base interactions energy: -557.459 where: short stacking energy: -236.064 Base-Backbone interact. energy: -1.594 local terms energy: -251.276984 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -62.678 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: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -786.017350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.017350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.017350 (E_RNA) where: Base-Base interactions energy: -537.800 where: short stacking energy: -228.321 Base-Backbone interact. energy: -1.920 local terms energy: -246.297294 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -55.763 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -33.182 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -681.674197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.674197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.674197 (E_RNA) where: Base-Base interactions energy: -455.288 where: short stacking energy: -195.052 Base-Backbone interact. energy: 0.153 local terms energy: -226.539399 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -57.830 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -578.846091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.846091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.846091 (E_RNA) where: Base-Base interactions energy: -350.871 where: short stacking energy: -174.764 Base-Backbone interact. energy: -0.437 local terms energy: -227.538042 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -526.763823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.763823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.763823 (E_RNA) where: Base-Base interactions energy: -331.496 where: short stacking energy: -143.803 Base-Backbone interact. energy: -1.443 local terms energy: -193.825190 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -25.920 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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -415.627527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.627527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.627527 (E_RNA) where: Base-Base interactions energy: -236.998 where: short stacking energy: -122.383 Base-Backbone interact. energy: 1.059 local terms energy: -179.688497 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -370.342716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.342716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.342716 (E_RNA) where: Base-Base interactions energy: -211.366 where: short stacking energy: -97.617 Base-Backbone interact. energy: 0.720 local terms energy: -159.696355 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -331.811522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.811522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.811522 (E_RNA) where: Base-Base interactions energy: -174.971 where: short stacking energy: -77.916 Base-Backbone interact. energy: -1.161 local terms energy: -155.678883 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -231.164246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.164246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.164246 (E_RNA) where: Base-Base interactions energy: -71.212 where: short stacking energy: -51.932 Base-Backbone interact. energy: 0.208 local terms energy: -160.160765 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -54.693 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: 3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -848.577430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.577430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.577430 (E_RNA) where: Base-Base interactions energy: -587.003 where: short stacking energy: -243.984 Base-Backbone interact. energy: -1.351 local terms energy: -260.222982 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -71.508 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: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -824.079735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.079735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.079735 (E_RNA) where: Base-Base interactions energy: -563.251 where: short stacking energy: -245.617 Base-Backbone interact. energy: -1.400 local terms energy: -259.428482 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -69.777 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: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -789.051982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.051982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.051982 (E_RNA) where: Base-Base interactions energy: -535.878 where: short stacking energy: -227.664 Base-Backbone interact. energy: -0.560 local terms energy: -252.614027 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -65.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -699.145691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.145691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.145691 (E_RNA) where: Base-Base interactions energy: -481.574 where: short stacking energy: -197.922 Base-Backbone interact. energy: 1.650 local terms energy: -219.221717 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.492 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: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -589.366695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.366695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.366695 (E_RNA) where: Base-Base interactions energy: -379.827 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.741 local terms energy: -208.798557 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -524.193471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.193471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.193471 (E_RNA) where: Base-Base interactions energy: -332.690 where: short stacking energy: -156.558 Base-Backbone interact. energy: 1.479 local terms energy: -192.983378 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -18.780 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: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -451.748145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.748145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.748145 (E_RNA) where: Base-Base interactions energy: -266.022 where: short stacking energy: -113.022 Base-Backbone interact. energy: -1.140 local terms energy: -184.586339 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -404.127579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.127579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.127579 (E_RNA) where: Base-Base interactions energy: -230.418 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.386 local terms energy: -173.323500 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -19.245 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -350.781379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.781379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.781379 (E_RNA) where: Base-Base interactions energy: -178.849 where: short stacking energy: -116.628 Base-Backbone interact. energy: -1.103 local terms energy: -170.829676 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -10.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -241.671930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.671930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.671930 (E_RNA) where: Base-Base interactions energy: -83.285 where: short stacking energy: -69.496 Base-Backbone interact. energy: -0.440 local terms energy: -157.946752 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: 3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -860.101447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.101447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.101447 (E_RNA) where: Base-Base interactions energy: -600.151 where: short stacking energy: -231.174 Base-Backbone interact. energy: -1.605 local terms energy: -258.345210 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -820.353155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.353155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.353155 (E_RNA) where: Base-Base interactions energy: -553.970 where: short stacking energy: -247.492 Base-Backbone interact. energy: -0.585 local terms energy: -265.798414 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -73.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -746.708156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.708156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.708156 (E_RNA) where: Base-Base interactions energy: -518.856 where: short stacking energy: -222.827 Base-Backbone interact. energy: 4.957 local terms energy: -232.808611 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -56.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -722.071196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.071196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.071196 (E_RNA) where: Base-Base interactions energy: -489.937 where: short stacking energy: -184.839 Base-Backbone interact. energy: -1.853 local terms energy: -230.280990 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -596.439999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439999 (E_RNA) where: Base-Base interactions energy: -356.480 where: short stacking energy: -203.147 Base-Backbone interact. energy: -1.492 local terms energy: -238.467471 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -502.293591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.293591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.293591 (E_RNA) where: Base-Base interactions energy: -316.047 where: short stacking energy: -144.565 Base-Backbone interact. energy: 1.649 local terms energy: -187.895724 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -455.449443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.449443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.449443 (E_RNA) where: Base-Base interactions energy: -288.636 where: short stacking energy: -145.150 Base-Backbone interact. energy: 0.053 local terms energy: -166.866764 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -361.147511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.147511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.147511 (E_RNA) where: Base-Base interactions energy: -173.692 where: short stacking energy: -109.812 Base-Backbone interact. energy: -2.283 local terms energy: -185.171959 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -318.651640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.651640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.651640 (E_RNA) where: Base-Base interactions energy: -165.880 where: short stacking energy: -100.395 Base-Backbone interact. energy: 0.044 local terms energy: -152.815878 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -211.303207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.303207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.303207 (E_RNA) where: Base-Base interactions energy: -71.685 where: short stacking energy: -59.686 Base-Backbone interact. energy: -1.008 local terms energy: -138.609553 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -35.240 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: 13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -873.012820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.012820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.012820 (E_RNA) where: Base-Base interactions energy: -603.551 where: short stacking energy: -243.121 Base-Backbone interact. energy: -1.161 local terms energy: -268.300941 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -53.566 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -70.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -776.077422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.077422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.077422 (E_RNA) where: Base-Base interactions energy: -522.385 where: short stacking energy: -218.932 Base-Backbone interact. energy: -0.462 local terms energy: -253.231065 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -766.086521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.086521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.086521 (E_RNA) where: Base-Base interactions energy: -516.318 where: short stacking energy: -226.586 Base-Backbone interact. energy: 0.319 local terms energy: -250.087208 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -49.211 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -68.198 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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -717.909758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.909758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.909758 (E_RNA) where: Base-Base interactions energy: -484.783 where: short stacking energy: -177.279 Base-Backbone interact. energy: 0.004 local terms energy: -233.130491 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -61.652 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -603.833013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.833013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.833013 (E_RNA) where: Base-Base interactions energy: -379.506 where: short stacking energy: -183.891 Base-Backbone interact. energy: -0.205 local terms energy: -224.121467 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -42.696 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: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -545.003269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.003269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.003269 (E_RNA) where: Base-Base interactions energy: -327.261 where: short stacking energy: -149.623 Base-Backbone interact. energy: -1.456 local terms energy: -216.285864 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -50.258 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -421.876912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.876912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.876912 (E_RNA) where: Base-Base interactions energy: -244.947 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.523 local terms energy: -176.406588 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -378.913650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.913650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.913650 (E_RNA) where: Base-Base interactions energy: -203.666 where: short stacking energy: -106.660 Base-Backbone interact. energy: 0.687 local terms energy: -175.934075 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -11.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -316.763220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.763220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.763220 (E_RNA) where: Base-Base interactions energy: -146.583 where: short stacking energy: -100.888 Base-Backbone interact. energy: -1.513 local terms energy: -168.667298 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: 2.577 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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -252.961032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.961032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.961032 (E_RNA) where: Base-Base interactions energy: -102.141 where: short stacking energy: -73.751 Base-Backbone interact. energy: -1.297 local terms energy: -149.522486 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: 0.673 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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -868.178756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.178756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.178756 (E_RNA) where: Base-Base interactions energy: -601.216 where: short stacking energy: -247.646 Base-Backbone interact. energy: 1.496 local terms energy: -268.458697 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -57.954 flat angles C4'-P-C4' energy: -59.895 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -59.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -777.897563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.897563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.897563 (E_RNA) where: Base-Base interactions energy: -547.844 where: short stacking energy: -215.632 Base-Backbone interact. energy: -1.116 local terms energy: -228.937979 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -763.285544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.285544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.285544 (E_RNA) where: Base-Base interactions energy: -532.628 where: short stacking energy: -222.976 Base-Backbone interact. energy: -1.054 local terms energy: -229.603611 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -54.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -690.505829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.505829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.505829 (E_RNA) where: Base-Base interactions energy: -455.302 where: short stacking energy: -190.328 Base-Backbone interact. energy: -0.677 local terms energy: -234.526839 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -50.938 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: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -580.655948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.655948 (E_RNA) where: Base-Base interactions energy: -357.971 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.638 local terms energy: -222.047072 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -540.030386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.030386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.030386 (E_RNA) where: Base-Base interactions energy: -333.664 where: short stacking energy: -157.530 Base-Backbone interact. energy: -2.427 local terms energy: -203.938895 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -409.227586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.227586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.227586 (E_RNA) where: Base-Base interactions energy: -252.010 where: short stacking energy: -116.837 Base-Backbone interact. energy: -0.763 local terms energy: -156.454879 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -378.183075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.183075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.183075 (E_RNA) where: Base-Base interactions energy: -202.642 where: short stacking energy: -108.606 Base-Backbone interact. energy: 1.139 local terms energy: -176.680050 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -14.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -319.870600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.870600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.870600 (E_RNA) where: Base-Base interactions energy: -166.638 where: short stacking energy: -82.409 Base-Backbone interact. energy: 0.443 local terms energy: -153.674733 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -260.767613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.767613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.767613 (E_RNA) where: Base-Base interactions energy: -91.347 where: short stacking energy: -84.417 Base-Backbone interact. energy: 0.470 local terms energy: -169.890966 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: 1.612 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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -848.317709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.317709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.317709 (E_RNA) where: Base-Base interactions energy: -593.062 where: short stacking energy: -248.528 Base-Backbone interact. energy: -0.545 local terms energy: -254.710257 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -66.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -809.915115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.915115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.915115 (E_RNA) where: Base-Base interactions energy: -547.462 where: short stacking energy: -217.939 Base-Backbone interact. energy: -2.940 local terms energy: -259.513298 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -65.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -778.255968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.255968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.255968 (E_RNA) where: Base-Base interactions energy: -514.511 where: short stacking energy: -224.938 Base-Backbone interact. energy: 0.620 local terms energy: -264.365840 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -55.269 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -67.438 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: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -651.418751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.418751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.418751 (E_RNA) where: Base-Base interactions energy: -437.807 where: short stacking energy: -186.415 Base-Backbone interact. energy: -3.491 local terms energy: -210.120949 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -572.112673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.112673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112673 (E_RNA) where: Base-Base interactions energy: -359.574 where: short stacking energy: -169.172 Base-Backbone interact. energy: -2.353 local terms energy: -210.184828 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -40.851 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -561.248106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.248106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.248106 (E_RNA) where: Base-Base interactions energy: -342.365 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.965 local terms energy: -217.917849 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -59.594 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -41.579 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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -486.293388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.293388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.293388 (E_RNA) where: Base-Base interactions energy: -312.368 where: short stacking energy: -141.053 Base-Backbone interact. energy: -0.239 local terms energy: -173.686356 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -17.847 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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -428.821347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.821347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.821347 (E_RNA) where: Base-Base interactions energy: -243.593 where: short stacking energy: -112.635 Base-Backbone interact. energy: -2.523 local terms energy: -182.705511 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -9.878 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: 39 Temperature: 1.300000 Total energy: -303.448337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.448337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.448337 (E_RNA) where: Base-Base interactions energy: -133.157 where: short stacking energy: -96.815 Base-Backbone interact. energy: 2.363 local terms energy: -172.655157 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -216.529585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.529585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.529585 (E_RNA) where: Base-Base interactions energy: -92.291 where: short stacking energy: -85.016 Base-Backbone interact. energy: 1.405 local terms energy: -125.643429 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: 2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -856.660756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.660756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.660756 (E_RNA) where: Base-Base interactions energy: -587.278 where: short stacking energy: -242.324 Base-Backbone interact. energy: -0.293 local terms energy: -269.090215 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -59.332 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -60.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -793.129059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.129059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.129059 (E_RNA) where: Base-Base interactions energy: -537.671 where: short stacking energy: -203.311 Base-Backbone interact. energy: -0.684 local terms energy: -254.774002 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -58.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -747.203138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.203138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.203138 (E_RNA) where: Base-Base interactions energy: -500.673 where: short stacking energy: -196.555 Base-Backbone interact. energy: -0.702 local terms energy: -245.827771 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -55.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -602.407297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.407297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.407297 (E_RNA) where: Base-Base interactions energy: -386.789 where: short stacking energy: -169.361 Base-Backbone interact. energy: -3.127 local terms energy: -212.490848 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -561.203581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.203581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.203581 (E_RNA) where: Base-Base interactions energy: -345.363 where: short stacking energy: -154.479 Base-Backbone interact. energy: -3.213 local terms energy: -212.627679 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -590.469551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469551 (E_RNA) where: Base-Base interactions energy: -368.361 where: short stacking energy: -163.021 Base-Backbone interact. energy: 1.889 local terms energy: -223.997461 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -434.043306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.043306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.043306 (E_RNA) where: Base-Base interactions energy: -246.482 where: short stacking energy: -139.207 Base-Backbone interact. energy: -1.618 local terms energy: -185.943372 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -419.505413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.505413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.505413 (E_RNA) where: Base-Base interactions energy: -247.316 where: short stacking energy: -114.917 Base-Backbone interact. energy: -1.121 local terms energy: -171.068931 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -37.040 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -247.941138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.941138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.941138 (E_RNA) where: Base-Base interactions energy: -93.607 where: short stacking energy: -76.156 Base-Backbone interact. energy: -2.452 local terms energy: -151.882638 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -10.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -284.963471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.963471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.963471 (E_RNA) where: Base-Base interactions energy: -126.865 where: short stacking energy: -72.982 Base-Backbone interact. energy: 1.000 local terms energy: -159.097986 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: 3.715 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: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -843.983557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.983557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.983557 (E_RNA) where: Base-Base interactions energy: -591.831 where: short stacking energy: -237.447 Base-Backbone interact. energy: -0.340 local terms energy: -251.812471 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -58.835 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -808.131946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.131946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.131946 (E_RNA) where: Base-Base interactions energy: -555.231 where: short stacking energy: -211.916 Base-Backbone interact. energy: -0.667 local terms energy: -252.233732 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -759.117842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.117842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.117842 (E_RNA) where: Base-Base interactions energy: -502.699 where: short stacking energy: -234.527 Base-Backbone interact. energy: -1.429 local terms energy: -254.990205 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -62.954 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: 41 Temperature: 1.050000 Total energy: -576.012020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.012020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.012020 (E_RNA) where: Base-Base interactions energy: -345.703 where: short stacking energy: -177.011 Base-Backbone interact. energy: -0.116 local terms energy: -230.193165 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -54.584 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -597.694231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.694231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.694231 (E_RNA) where: Base-Base interactions energy: -375.513 where: short stacking energy: -176.300 Base-Backbone interact. energy: -1.108 local terms energy: -221.072504 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -53.061 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: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -599.055619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.055619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.055619 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -154.694 Base-Backbone interact. energy: 0.713 local terms energy: -224.373467 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -58.363 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -41.284 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: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -382.696034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.696034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.696034 (E_RNA) where: Base-Base interactions energy: -212.702 where: short stacking energy: -106.370 Base-Backbone interact. energy: -0.265 local terms energy: -169.729282 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -418.388457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.388457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.388457 (E_RNA) where: Base-Base interactions energy: -227.378 where: short stacking energy: -121.369 Base-Backbone interact. energy: -0.313 local terms energy: -190.697156 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -236.638413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.638413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.638413 (E_RNA) where: Base-Base interactions energy: -86.975 where: short stacking energy: -62.089 Base-Backbone interact. energy: -2.481 local terms energy: -147.182385 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: 7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -314.469173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.469173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.469173 (E_RNA) where: Base-Base interactions energy: -146.581 where: short stacking energy: -87.037 Base-Backbone interact. energy: -0.058 local terms energy: -167.829598 where: bonds (distance) C4'-P energy: -52.174 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -7.331 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: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -850.467995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.467995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.467995 (E_RNA) where: Base-Base interactions energy: -584.286 where: short stacking energy: -255.272 Base-Backbone interact. energy: -1.075 local terms energy: -265.107325 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -61.825 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -65.721 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: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -800.103870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.103870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.103870 (E_RNA) where: Base-Base interactions energy: -539.453 where: short stacking energy: -231.113 Base-Backbone interact. energy: -1.116 local terms energy: -259.535067 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -779.301538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.301538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.301538 (E_RNA) where: Base-Base interactions energy: -515.593 where: short stacking energy: -213.319 Base-Backbone interact. energy: -1.725 local terms energy: -261.983498 where: bonds (distance) C4'-P energy: -53.088 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -37.323 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: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -610.026034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.026034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.026034 (E_RNA) where: Base-Base interactions energy: -384.004 where: short stacking energy: -197.903 Base-Backbone interact. energy: -0.048 local terms energy: -225.973790 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -645.342801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.342801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.342801 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -180.720 Base-Backbone interact. energy: -1.604 local terms energy: -216.210783 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -37.464 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: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -583.372250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.372250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.372250 (E_RNA) where: Base-Base interactions energy: -359.538 where: short stacking energy: -157.320 Base-Backbone interact. energy: -1.313 local terms energy: -222.522121 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -408.071709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.071709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.071709 (E_RNA) where: Base-Base interactions energy: -208.872 where: short stacking energy: -103.550 Base-Backbone interact. energy: -1.845 local terms energy: -197.354621 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -423.699465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.699465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.699465 (E_RNA) where: Base-Base interactions energy: -233.146 where: short stacking energy: -109.144 Base-Backbone interact. energy: 1.485 local terms energy: -192.039136 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -324.366849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.366849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.366849 (E_RNA) where: Base-Base interactions energy: -169.225 where: short stacking energy: -114.478 Base-Backbone interact. energy: 0.001 local terms energy: -155.143260 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -8.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -233.823358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.823358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.823358 (E_RNA) where: Base-Base interactions energy: -95.487 where: short stacking energy: -73.478 Base-Backbone interact. energy: -1.917 local terms energy: -136.419101 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: 2.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -848.609351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.609351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.609351 (E_RNA) where: Base-Base interactions energy: -591.732 where: short stacking energy: -241.718 Base-Backbone interact. energy: -0.688 local terms energy: -256.189306 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -73.476 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -792.628794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.628794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.628794 (E_RNA) where: Base-Base interactions energy: -534.695 where: short stacking energy: -233.775 Base-Backbone interact. energy: 2.083 local terms energy: -260.016957 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -58.107 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -64.001 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: 43 Temperature: 1.000000 Total energy: -772.320707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.320707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.320707 (E_RNA) where: Base-Base interactions energy: -501.482 where: short stacking energy: -227.468 Base-Backbone interact. energy: -0.257 local terms energy: -270.581318 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -60.871 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -34.258 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -663.112626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.112626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.112626 (E_RNA) where: Base-Base interactions energy: -431.325 where: short stacking energy: -201.222 Base-Backbone interact. energy: -1.097 local terms energy: -230.690596 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -50.185 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -47.230 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: 43 Temperature: 1.100000 Total energy: -568.448327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.448327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448327 (E_RNA) where: Base-Base interactions energy: -373.315 where: short stacking energy: -165.312 Base-Backbone interact. energy: 0.040 local terms energy: -195.173291 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -33.408 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: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -579.848461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.848461 (E_RNA) where: Base-Base interactions energy: -369.025 where: short stacking energy: -177.360 Base-Backbone interact. energy: -2.726 local terms energy: -208.097900 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -31.539 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: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -443.630495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.630495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.630495 (E_RNA) where: Base-Base interactions energy: -250.762 where: short stacking energy: -132.580 Base-Backbone interact. energy: 2.943 local terms energy: -195.812271 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -31.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -426.386660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.386660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.386660 (E_RNA) where: Base-Base interactions energy: -263.004 where: short stacking energy: -119.319 Base-Backbone interact. energy: -0.003 local terms energy: -163.379440 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -21.158 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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -281.063689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.063689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.063689 (E_RNA) where: Base-Base interactions energy: -123.878 where: short stacking energy: -72.192 Base-Backbone interact. energy: -0.710 local terms energy: -156.476530 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -263.074481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.074481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.074481 (E_RNA) where: Base-Base interactions energy: -126.761 where: short stacking energy: -87.693 Base-Backbone interact. energy: 0.373 local terms energy: -136.686551 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -7.547 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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -851.408464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.408464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.408464 (E_RNA) where: Base-Base interactions energy: -578.937 where: short stacking energy: -232.058 Base-Backbone interact. energy: 0.058 local terms energy: -272.530062 where: bonds (distance) C4'-P energy: -53.644 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -69.266 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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -801.324791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.324791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.324791 (E_RNA) where: Base-Base interactions energy: -538.463 where: short stacking energy: -227.827 Base-Backbone interact. energy: -0.810 local terms energy: -262.051648 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -57.358 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -62.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -780.043038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.043038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.043038 (E_RNA) where: Base-Base interactions energy: -525.237 where: short stacking energy: -225.276 Base-Backbone interact. energy: -1.338 local terms energy: -253.467425 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -65.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -668.531948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.531948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.531948 (E_RNA) where: Base-Base interactions energy: -433.492 where: short stacking energy: -203.879 Base-Backbone interact. energy: -1.572 local terms energy: -233.468013 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -595.607856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.607856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.607856 (E_RNA) where: Base-Base interactions energy: -387.205 where: short stacking energy: -198.845 Base-Backbone interact. energy: -1.027 local terms energy: -207.375612 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -511.149088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.149088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.149088 (E_RNA) where: Base-Base interactions energy: -303.345 where: short stacking energy: -145.159 Base-Backbone interact. energy: 1.952 local terms energy: -209.756060 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -34.347 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -450.795676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.795676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.795676 (E_RNA) where: Base-Base interactions energy: -274.309 where: short stacking energy: -136.803 Base-Backbone interact. energy: -0.770 local terms energy: -175.716586 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -11.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -405.617027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.617027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.617027 (E_RNA) where: Base-Base interactions energy: -239.157 where: short stacking energy: -116.047 Base-Backbone interact. energy: -0.020 local terms energy: -166.440340 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -287.954368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.954368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.954368 (E_RNA) where: Base-Base interactions energy: -136.563 where: short stacking energy: -85.678 Base-Backbone interact. energy: 0.762 local terms energy: -152.153892 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -272.411843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.411843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.411843 (E_RNA) where: Base-Base interactions energy: -128.531 where: short stacking energy: -88.251 Base-Backbone interact. energy: 2.567 local terms energy: -146.447162 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: 5.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -872.460737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.460737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.460737 (E_RNA) where: Base-Base interactions energy: -599.225 where: short stacking energy: -250.459 Base-Backbone interact. energy: -1.034 local terms energy: -272.202069 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -72.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -809.586265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.586265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.586265 (E_RNA) where: Base-Base interactions energy: -550.753 where: short stacking energy: -217.730 Base-Backbone interact. energy: -1.331 local terms energy: -257.502840 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -58.670 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -60.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -770.068016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.068016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.068016 (E_RNA) where: Base-Base interactions energy: -512.619 where: short stacking energy: -233.972 Base-Backbone interact. energy: 0.852 local terms energy: -258.301199 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -53.922 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -68.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -698.290144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.290144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.290144 (E_RNA) where: Base-Base interactions energy: -459.916 where: short stacking energy: -212.481 Base-Backbone interact. energy: -1.251 local terms energy: -237.123251 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -50.274 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -596.064288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.064288 (E_RNA) where: Base-Base interactions energy: -388.741 where: short stacking energy: -177.361 Base-Backbone interact. energy: -0.374 local terms energy: -206.948643 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -506.918425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.918425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.918425 (E_RNA) where: Base-Base interactions energy: -324.867 where: short stacking energy: -154.581 Base-Backbone interact. energy: 0.887 local terms energy: -182.938614 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -425.942218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.942218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.942218 (E_RNA) where: Base-Base interactions energy: -228.232 where: short stacking energy: -120.426 Base-Backbone interact. energy: -0.354 local terms energy: -197.356779 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -49.371 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -25.332 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: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -395.748611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.748611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.748611 (E_RNA) where: Base-Base interactions energy: -215.415 where: short stacking energy: -98.195 Base-Backbone interact. energy: -1.018 local terms energy: -179.315939 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -16.749 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: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -315.190089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.190089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.190089 (E_RNA) where: Base-Base interactions energy: -160.310 where: short stacking energy: -96.176 Base-Backbone interact. energy: 0.409 local terms energy: -155.290025 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -11.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -239.347800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.347800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.347800 (E_RNA) where: Base-Base interactions energy: -96.960 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.655 local terms energy: -141.732417 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: 11.555 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: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -877.275312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.275312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.275312 (E_RNA) where: Base-Base interactions energy: -610.233 where: short stacking energy: -251.473 Base-Backbone interact. energy: -1.137 local terms energy: -265.905448 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -67.848 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -799.489064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.489064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.489064 (E_RNA) where: Base-Base interactions energy: -532.899 where: short stacking energy: -204.295 Base-Backbone interact. energy: -1.893 local terms energy: -264.696888 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -61.854 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -58.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -768.469219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.469219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.469219 (E_RNA) where: Base-Base interactions energy: -506.556 where: short stacking energy: -215.846 Base-Backbone interact. energy: -0.169 local terms energy: -261.744431 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -56.221 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -63.472 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: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -679.351444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.351444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.351444 (E_RNA) where: Base-Base interactions energy: -440.064 where: short stacking energy: -202.017 Base-Backbone interact. energy: -0.975 local terms energy: -238.311516 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -567.989578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989578 (E_RNA) where: Base-Base interactions energy: -333.829 where: short stacking energy: -175.611 Base-Backbone interact. energy: -1.632 local terms energy: -232.528685 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -597.366737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.366737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366737 (E_RNA) where: Base-Base interactions energy: -373.109 where: short stacking energy: -177.807 Base-Backbone interact. energy: -1.342 local terms energy: -222.915508 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -419.194281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.194281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.194281 (E_RNA) where: Base-Base interactions energy: -239.489 where: short stacking energy: -108.070 Base-Backbone interact. energy: -1.857 local terms energy: -177.848532 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -408.753090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.753090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.753090 (E_RNA) where: Base-Base interactions energy: -243.243 where: short stacking energy: -115.129 Base-Backbone interact. energy: -0.559 local terms energy: -164.951162 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -17.367 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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -352.519315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.519315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.519315 (E_RNA) where: Base-Base interactions energy: -155.545 where: short stacking energy: -99.114 Base-Backbone interact. energy: -1.208 local terms energy: -195.766431 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -16.631 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -234.626860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.626860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.626860 (E_RNA) where: Base-Base interactions energy: -78.012 where: short stacking energy: -67.745 Base-Backbone interact. energy: -0.641 local terms energy: -155.974082 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -868.204028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.204028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.204028 (E_RNA) where: Base-Base interactions energy: -592.380 where: short stacking energy: -245.496 Base-Backbone interact. energy: 0.179 local terms energy: -276.003792 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -62.457 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -69.982 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: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -816.735901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.735901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.735901 (E_RNA) where: Base-Base interactions energy: -571.771 where: short stacking energy: -223.920 Base-Backbone interact. energy: 0.608 local terms energy: -245.572495 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -62.863 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: 47 Temperature: 1.000000 Total energy: -735.361576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.361576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.361576 (E_RNA) where: Base-Base interactions energy: -502.189 where: short stacking energy: -196.184 Base-Backbone interact. energy: -3.249 local terms energy: -229.923296 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -53.458 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: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -656.751501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.751501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.751501 (E_RNA) where: Base-Base interactions energy: -415.018 where: short stacking energy: -187.716 Base-Backbone interact. energy: 2.703 local terms energy: -244.435988 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -555.165803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.165803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165803 (E_RNA) where: Base-Base interactions energy: -340.076 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.887 local terms energy: -214.202476 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -42.535 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -583.712044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.712044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712044 (E_RNA) where: Base-Base interactions energy: -363.177 where: short stacking energy: -166.421 Base-Backbone interact. energy: 1.078 local terms energy: -221.612582 where: bonds (distance) C4'-P energy: -52.828 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -438.468864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.468864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.468864 (E_RNA) where: Base-Base interactions energy: -238.966 where: short stacking energy: -122.118 Base-Backbone interact. energy: -1.612 local terms energy: -197.890758 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -14.585 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: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -385.468500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.468500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.468500 (E_RNA) where: Base-Base interactions energy: -211.724 where: short stacking energy: -112.487 Base-Backbone interact. energy: 2.233 local terms energy: -175.977522 where: bonds (distance) C4'-P energy: -46.412 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -16.518 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -380.895034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.895034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.895034 (E_RNA) where: Base-Base interactions energy: -221.872 where: short stacking energy: -116.718 Base-Backbone interact. energy: 2.666 local terms energy: -161.689353 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -238.224817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.224817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.224817 (E_RNA) where: Base-Base interactions energy: -101.029 where: short stacking energy: -93.248 Base-Backbone interact. energy: -0.899 local terms energy: -136.297234 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -873.081533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.081533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.081533 (E_RNA) where: Base-Base interactions energy: -604.019 where: short stacking energy: -254.814 Base-Backbone interact. energy: -2.099 local terms energy: -266.963660 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -72.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -804.764439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.764439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.764439 (E_RNA) where: Base-Base interactions energy: -544.772 where: short stacking energy: -214.723 Base-Backbone interact. energy: 0.406 local terms energy: -260.398176 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -52.726 flat angles C4'-P-C4' energy: -61.158 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -692.974937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.974937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.974937 (E_RNA) where: Base-Base interactions energy: -435.497 where: short stacking energy: -202.095 Base-Backbone interact. energy: -1.767 local terms energy: -255.710291 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -59.786 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -40.880 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -717.010376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.010376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.010376 (E_RNA) where: Base-Base interactions energy: -464.578 where: short stacking energy: -205.625 Base-Backbone interact. energy: -0.037 local terms energy: -252.395242 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -650.014153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.014153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.014153 (E_RNA) where: Base-Base interactions energy: -415.835 where: short stacking energy: -188.545 Base-Backbone interact. energy: -0.323 local terms energy: -233.856691 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -535.301697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.301697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.301697 (E_RNA) where: Base-Base interactions energy: -326.071 where: short stacking energy: -147.900 Base-Backbone interact. energy: -1.670 local terms energy: -207.560623 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -420.822212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.822212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.822212 (E_RNA) where: Base-Base interactions energy: -239.115 where: short stacking energy: -132.206 Base-Backbone interact. energy: 1.557 local terms energy: -183.264457 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -410.010896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.010896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.010896 (E_RNA) where: Base-Base interactions energy: -241.665 where: short stacking energy: -116.978 Base-Backbone interact. energy: -0.727 local terms energy: -167.619356 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -337.044615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.044615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.044615 (E_RNA) where: Base-Base interactions energy: -183.721 where: short stacking energy: -94.583 Base-Backbone interact. energy: 0.573 local terms energy: -153.897012 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -15.866 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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -232.188043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.188043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.188043 (E_RNA) where: Base-Base interactions energy: -89.105 where: short stacking energy: -70.296 Base-Backbone interact. energy: -0.943 local terms energy: -142.140839 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: 14.373 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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -883.335267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.335267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.335267 (E_RNA) where: Base-Base interactions energy: -619.709 where: short stacking energy: -251.208 Base-Backbone interact. energy: 0.340 local terms energy: -263.966245 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -79.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -810.253488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.253488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.253488 (E_RNA) where: Base-Base interactions energy: -557.525 where: short stacking energy: -236.140 Base-Backbone interact. energy: -0.381 local terms energy: -252.348317 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -65.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -697.753121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.753121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.753121 (E_RNA) where: Base-Base interactions energy: -472.894 where: short stacking energy: -210.587 Base-Backbone interact. energy: -1.494 local terms energy: -223.364666 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -48.986 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -722.236654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.236654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.236654 (E_RNA) where: Base-Base interactions energy: -472.251 where: short stacking energy: -212.805 Base-Backbone interact. energy: 1.310 local terms energy: -251.295451 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -634.220607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.220607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.220607 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -192.794 Base-Backbone interact. energy: 4.712 local terms energy: -237.758683 where: bonds (distance) C4'-P energy: -57.203 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -530.283617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.283617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.283617 (E_RNA) where: Base-Base interactions energy: -324.046 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.836 local terms energy: -205.401871 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -23.872 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: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -424.934286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.934286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.934286 (E_RNA) where: Base-Base interactions energy: -225.518 where: short stacking energy: -125.324 Base-Backbone interact. energy: 2.180 local terms energy: -201.596185 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -27.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -446.191856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.191856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.191856 (E_RNA) where: Base-Base interactions energy: -242.609 where: short stacking energy: -125.433 Base-Backbone interact. energy: -1.350 local terms energy: -202.232561 where: bonds (distance) C4'-P energy: -54.890 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -399.250423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.250423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.250423 (E_RNA) where: Base-Base interactions energy: -241.156 where: short stacking energy: -125.534 Base-Backbone interact. energy: -1.859 local terms energy: -156.235224 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -210.023612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.023612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.023612 (E_RNA) where: Base-Base interactions energy: -77.227 where: short stacking energy: -57.279 Base-Backbone interact. energy: 4.742 local terms energy: -137.538396 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: 9.434 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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -891.781895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.781895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.781895 (E_RNA) where: Base-Base interactions energy: -625.880 where: short stacking energy: -256.080 Base-Backbone interact. energy: -1.091 local terms energy: -264.811165 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -30.028 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: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -793.906207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.906207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.906207 (E_RNA) where: Base-Base interactions energy: -546.738 where: short stacking energy: -204.100 Base-Backbone interact. energy: 0.147 local terms energy: -247.315011 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -58.684 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -719.472719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.472719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.472719 (E_RNA) where: Base-Base interactions energy: -469.271 where: short stacking energy: -209.217 Base-Backbone interact. energy: 0.146 local terms energy: -250.347739 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -58.163 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -62.539 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: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -701.912296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.912296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.912296 (E_RNA) where: Base-Base interactions energy: -466.491 where: short stacking energy: -209.822 Base-Backbone interact. energy: -2.555 local terms energy: -232.866197 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -56.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -617.775003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.775003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.775003 (E_RNA) where: Base-Base interactions energy: -375.737 where: short stacking energy: -171.204 Base-Backbone interact. energy: 0.123 local terms energy: -242.160764 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -44.693 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: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -562.116242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.116242 (E_RNA) where: Base-Base interactions energy: -354.387 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.649 local terms energy: -207.080068 where: bonds (distance) C4'-P energy: -55.376 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -478.212523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.212523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.212523 (E_RNA) where: Base-Base interactions energy: -283.836 where: short stacking energy: -126.061 Base-Backbone interact. energy: -1.560 local terms energy: -192.816546 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -55.507 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -399.811222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.811222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.811222 (E_RNA) where: Base-Base interactions energy: -222.604 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.588 local terms energy: -176.618634 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -371.158027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.158027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.158027 (E_RNA) where: Base-Base interactions energy: -241.944 where: short stacking energy: -97.959 Base-Backbone interact. energy: 0.963 local terms energy: -130.177148 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: 5.115 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: 50 Temperature: 1.350000 Total energy: -217.866780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.866780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.866780 (E_RNA) where: Base-Base interactions energy: -80.962 where: short stacking energy: -61.151 Base-Backbone interact. energy: -1.091 local terms energy: -135.813909 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: 0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -902.716883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.716883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.716883 (E_RNA) where: Base-Base interactions energy: -635.088 where: short stacking energy: -263.250 Base-Backbone interact. energy: -0.783 local terms energy: -266.846178 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -53.243 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -75.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -815.931788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.931788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.931788 (E_RNA) where: Base-Base interactions energy: -543.551 where: short stacking energy: -220.207 Base-Backbone interact. energy: -0.365 local terms energy: -272.015785 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -57.671 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -70.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -729.289661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.289661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.289661 (E_RNA) where: Base-Base interactions energy: -483.945 where: short stacking energy: -202.573 Base-Backbone interact. energy: -0.649 local terms energy: -244.695869 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -54.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -718.510529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.510529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.510529 (E_RNA) where: Base-Base interactions energy: -480.611 where: short stacking energy: -213.058 Base-Backbone interact. energy: -1.236 local terms energy: -236.663741 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -55.765 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: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -597.619590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.619590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.619590 (E_RNA) where: Base-Base interactions energy: -388.226 where: short stacking energy: -159.394 Base-Backbone interact. energy: -1.547 local terms energy: -207.847251 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -575.803217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.803217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803217 (E_RNA) where: Base-Base interactions energy: -378.511 where: short stacking energy: -167.058 Base-Backbone interact. energy: -1.242 local terms energy: -196.050939 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -30.860 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: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -512.451054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.451054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.451054 (E_RNA) where: Base-Base interactions energy: -313.369 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.961 local terms energy: -198.120676 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -35.545 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: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -395.889589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.889589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.889589 (E_RNA) where: Base-Base interactions energy: -235.508 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.495 local terms energy: -159.886516 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -8.271 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: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -384.873667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.873667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.873667 (E_RNA) where: Base-Base interactions energy: -215.696 where: short stacking energy: -101.856 Base-Backbone interact. energy: 0.104 local terms energy: -169.280835 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -301.093242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.093242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.093242 (E_RNA) where: Base-Base interactions energy: -128.702 where: short stacking energy: -91.907 Base-Backbone interact. energy: -0.444 local terms energy: -171.947275 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -898.516366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.516366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.516366 (E_RNA) where: Base-Base interactions energy: -623.970 where: short stacking energy: -259.865 Base-Backbone interact. energy: -0.542 local terms energy: -274.004012 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -36.843 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -792.787566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.787566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.787566 (E_RNA) where: Base-Base interactions energy: -542.434 where: short stacking energy: -231.676 Base-Backbone interact. energy: -1.404 local terms energy: -248.949525 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -57.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -747.207575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.207575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.207575 (E_RNA) where: Base-Base interactions energy: -505.583 where: short stacking energy: -221.985 Base-Backbone interact. energy: -0.202 local terms energy: -241.422501 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -56.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -710.843009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.843009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.843009 (E_RNA) where: Base-Base interactions energy: -483.765 where: short stacking energy: -201.618 Base-Backbone interact. energy: -0.834 local terms energy: -226.244894 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -50.569 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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -616.270470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.270470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.270470 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -174.709 Base-Backbone interact. energy: -2.437 local terms energy: -208.611088 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -42.151 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: 52 Temperature: 1.150000 Total energy: -540.592231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.592231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.592231 (E_RNA) where: Base-Base interactions energy: -340.523 where: short stacking energy: -152.629 Base-Backbone interact. energy: -2.075 local terms energy: -197.993697 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -59.423 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -40.858 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: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -550.833699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.833699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.833699 (E_RNA) where: Base-Base interactions energy: -353.374 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.590 local terms energy: -196.869347 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -401.745611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.745611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.745611 (E_RNA) where: Base-Base interactions energy: -231.518 where: short stacking energy: -100.480 Base-Backbone interact. energy: 1.547 local terms energy: -171.774383 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -368.545136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.545136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.545136 (E_RNA) where: Base-Base interactions energy: -200.944 where: short stacking energy: -108.799 Base-Backbone interact. energy: -2.292 local terms energy: -165.309465 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -284.298098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.298098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.298098 (E_RNA) where: Base-Base interactions energy: -126.533 where: short stacking energy: -68.725 Base-Backbone interact. energy: 7.258 local terms energy: -165.022577 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -20.509 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: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -900.573417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.573417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.573417 (E_RNA) where: Base-Base interactions energy: -621.165 where: short stacking energy: -253.480 Base-Backbone interact. energy: 2.047 local terms energy: -281.455079 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -81.547 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -801.399098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.399098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.399098 (E_RNA) where: Base-Base interactions energy: -541.709 where: short stacking energy: -216.466 Base-Backbone interact. energy: -0.790 local terms energy: -258.900842 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -67.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -740.485560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.485560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.485560 (E_RNA) where: Base-Base interactions energy: -484.874 where: short stacking energy: -221.056 Base-Backbone interact. energy: -0.806 local terms energy: -254.805046 where: bonds (distance) C4'-P energy: -54.869 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -57.434 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -57.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -741.328468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.328468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.328468 (E_RNA) where: Base-Base interactions energy: -509.588 where: short stacking energy: -216.771 Base-Backbone interact. energy: -0.991 local terms energy: -230.749185 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -38.105 flat angles C4'-P-C4' energy: -61.570 flat angles P-C4'-P energy: -39.446 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -631.751718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.751718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.751718 (E_RNA) where: Base-Base interactions energy: -421.026 where: short stacking energy: -187.653 Base-Backbone interact. energy: -0.157 local terms energy: -210.568211 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -528.804158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.804158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.804158 (E_RNA) where: Base-Base interactions energy: -304.758 where: short stacking energy: -149.059 Base-Backbone interact. energy: 0.228 local terms energy: -224.273965 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -537.066712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.066712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.066712 (E_RNA) where: Base-Base interactions energy: -315.280 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.248 local terms energy: -221.538780 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -49.203 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: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -425.584331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.584331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.584331 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -124.069 Base-Backbone interact. energy: -0.043 local terms energy: -176.773773 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -362.694698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.694698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.694698 (E_RNA) where: Base-Base interactions energy: -201.007 where: short stacking energy: -106.339 Base-Backbone interact. energy: 0.290 local terms energy: -161.977255 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -265.193099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.193099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.193099 (E_RNA) where: Base-Base interactions energy: -127.237 where: short stacking energy: -66.560 Base-Backbone interact. energy: -1.743 local terms energy: -136.213083 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -889.336889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.336889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.336889 (E_RNA) where: Base-Base interactions energy: -626.538 where: short stacking energy: -256.928 Base-Backbone interact. energy: -0.561 local terms energy: -262.238156 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -73.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -815.823547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.823547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.823547 (E_RNA) where: Base-Base interactions energy: -559.777 where: short stacking energy: -234.117 Base-Backbone interact. energy: -0.670 local terms energy: -255.376363 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -66.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -711.682098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.682098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.682098 (E_RNA) where: Base-Base interactions energy: -473.463 where: short stacking energy: -210.236 Base-Backbone interact. energy: -0.938 local terms energy: -237.280449 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -53.285 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -658.152689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.152689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.152689 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -191.789 Base-Backbone interact. energy: 0.826 local terms energy: -222.044595 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -624.209753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.209753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.209753 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -181.890 Base-Backbone interact. energy: 2.192 local terms energy: -221.755564 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -530.668968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.668968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.668968 (E_RNA) where: Base-Base interactions energy: -345.284 where: short stacking energy: -146.896 Base-Backbone interact. energy: -0.067 local terms energy: -185.317802 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -467.949554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.949554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.949554 (E_RNA) where: Base-Base interactions energy: -307.898 where: short stacking energy: -126.192 Base-Backbone interact. energy: -1.469 local terms energy: -158.581725 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -24.606 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -420.440824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.440824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.440824 (E_RNA) where: Base-Base interactions energy: -244.026 where: short stacking energy: -123.526 Base-Backbone interact. energy: 0.859 local terms energy: -177.274097 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -351.164621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.164621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164621 (E_RNA) where: Base-Base interactions energy: -190.164 where: short stacking energy: -89.630 Base-Backbone interact. energy: -1.685 local terms energy: -159.316197 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -236.612211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.612211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.612211 (E_RNA) where: Base-Base interactions energy: -100.564 where: short stacking energy: -59.396 Base-Backbone interact. energy: -1.645 local terms energy: -134.403353 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: 10.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -910.102382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.102382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.102382 (E_RNA) where: Base-Base interactions energy: -628.045 where: short stacking energy: -244.419 Base-Backbone interact. energy: -0.639 local terms energy: -281.417556 where: bonds (distance) C4'-P energy: -56.422 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -81.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -772.369444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.369444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.369444 (E_RNA) where: Base-Base interactions energy: -547.202 where: short stacking energy: -214.052 Base-Backbone interact. energy: -1.622 local terms energy: -223.544801 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -55.843 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: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -730.660019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.660019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.660019 (E_RNA) where: Base-Base interactions energy: -493.609 where: short stacking energy: -202.691 Base-Backbone interact. energy: 0.330 local terms energy: -237.380410 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -671.692817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.692817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.692817 (E_RNA) where: Base-Base interactions energy: -451.627 where: short stacking energy: -196.716 Base-Backbone interact. energy: -1.366 local terms energy: -218.700016 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -44.110 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: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -592.934814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.934814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.934814 (E_RNA) where: Base-Base interactions energy: -373.483 where: short stacking energy: -172.736 Base-Backbone interact. energy: -0.272 local terms energy: -219.179971 where: bonds (distance) C4'-P energy: -55.062 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -44.596 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -536.561251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.561251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.561251 (E_RNA) where: Base-Base interactions energy: -333.843 where: short stacking energy: -149.865 Base-Backbone interact. energy: -1.248 local terms energy: -201.470007 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -503.912961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.912961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.912961 (E_RNA) where: Base-Base interactions energy: -303.802 where: short stacking energy: -146.222 Base-Backbone interact. energy: 1.204 local terms energy: -201.315435 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -426.605865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.605865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.605865 (E_RNA) where: Base-Base interactions energy: -265.624 where: short stacking energy: -146.391 Base-Backbone interact. energy: -1.571 local terms energy: -159.410962 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -372.680422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.680422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.680422 (E_RNA) where: Base-Base interactions energy: -186.809 where: short stacking energy: -106.237 Base-Backbone interact. energy: -0.973 local terms energy: -184.897982 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -227.229033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.229033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.229033 (E_RNA) where: Base-Base interactions energy: -73.529 where: short stacking energy: -61.144 Base-Backbone interact. energy: 0.647 local terms energy: -154.346886 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: 1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -904.397466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.397466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.397466 (E_RNA) where: Base-Base interactions energy: -634.571 where: short stacking energy: -255.720 Base-Backbone interact. energy: -0.625 local terms energy: -269.201501 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -77.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -784.783753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.783753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.783753 (E_RNA) where: Base-Base interactions energy: -533.319 where: short stacking energy: -203.512 Base-Backbone interact. energy: 1.470 local terms energy: -252.934112 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -745.003481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.003481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.003481 (E_RNA) where: Base-Base interactions energy: -490.662 where: short stacking energy: -217.756 Base-Backbone interact. energy: -1.965 local terms energy: -252.376892 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -56.135 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: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -729.902877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.902877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.902877 (E_RNA) where: Base-Base interactions energy: -474.826 where: short stacking energy: -217.349 Base-Backbone interact. energy: -0.679 local terms energy: -254.397416 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -52.861 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -60.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -592.615752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.615752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615752 (E_RNA) where: Base-Base interactions energy: -371.604 where: short stacking energy: -173.814 Base-Backbone interact. energy: -1.007 local terms energy: -220.004663 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -40.163 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -567.386430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.386430 (E_RNA) where: Base-Base interactions energy: -363.415 where: short stacking energy: -161.379 Base-Backbone interact. energy: 1.603 local terms energy: -205.574124 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -523.102521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.102521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102521 (E_RNA) where: Base-Base interactions energy: -324.315 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.279 local terms energy: -198.508466 where: bonds (distance) C4'-P energy: -49.584 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -440.934538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.934538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.934538 (E_RNA) where: Base-Base interactions energy: -237.880 where: short stacking energy: -119.524 Base-Backbone interact. energy: -0.810 local terms energy: -202.245059 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -32.260 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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -249.143422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.143422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.143422 (E_RNA) where: Base-Base interactions energy: -99.053 where: short stacking energy: -84.703 Base-Backbone interact. energy: 7.434 local terms energy: -157.524640 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: 3.073 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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -303.763911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.763911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.763911 (E_RNA) where: Base-Base interactions energy: -154.897 where: short stacking energy: -84.007 Base-Backbone interact. energy: -1.093 local terms energy: -147.773505 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: 1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -881.155418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.155418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.155418 (E_RNA) where: Base-Base interactions energy: -623.205 where: short stacking energy: -264.963 Base-Backbone interact. energy: 4.407 local terms energy: -262.357329 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -73.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -806.770201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.770201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.770201 (E_RNA) where: Base-Base interactions energy: -569.055 where: short stacking energy: -221.376 Base-Backbone interact. energy: -0.588 local terms energy: -237.126519 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -58.396 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -732.843465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.843465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.843465 (E_RNA) where: Base-Base interactions energy: -504.069 where: short stacking energy: -214.243 Base-Backbone interact. energy: -0.233 local terms energy: -228.541518 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -63.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -690.385768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.385768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.385768 (E_RNA) where: Base-Base interactions energy: -454.181 where: short stacking energy: -213.146 Base-Backbone interact. energy: -1.499 local terms energy: -234.705847 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -30.861 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: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -606.348790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.348790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.348790 (E_RNA) where: Base-Base interactions energy: -380.848 where: short stacking energy: -173.212 Base-Backbone interact. energy: -1.045 local terms energy: -224.456595 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -596.949682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.949682 (E_RNA) where: Base-Base interactions energy: -369.821 where: short stacking energy: -171.449 Base-Backbone interact. energy: -0.337 local terms energy: -226.792109 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -536.398875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.398875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.398875 (E_RNA) where: Base-Base interactions energy: -335.478 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.956 local terms energy: -199.964897 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -42.211 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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -452.000911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.000911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.000911 (E_RNA) where: Base-Base interactions energy: -276.538 where: short stacking energy: -136.482 Base-Backbone interact. energy: 0.288 local terms energy: -175.751270 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -236.008813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.008813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.008813 (E_RNA) where: Base-Base interactions energy: -82.334 where: short stacking energy: -66.203 Base-Backbone interact. energy: 1.825 local terms energy: -155.499158 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: 1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -307.203129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.203129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.203129 (E_RNA) where: Base-Base interactions energy: -177.869 where: short stacking energy: -83.627 Base-Backbone interact. energy: 0.789 local terms energy: -130.122953 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -6.302 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: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -890.792814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.792814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.792814 (E_RNA) where: Base-Base interactions energy: -619.042 where: short stacking energy: -244.466 Base-Backbone interact. energy: -0.650 local terms energy: -271.100694 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -61.380 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -69.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -803.038539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.038539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.038539 (E_RNA) where: Base-Base interactions energy: -529.948 where: short stacking energy: -198.071 Base-Backbone interact. energy: 0.101 local terms energy: -273.192064 where: bonds (distance) C4'-P energy: -58.911 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -59.187 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: 58 Temperature: 1.000000 Total energy: -746.525943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.525943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.525943 (E_RNA) where: Base-Base interactions energy: -498.082 where: short stacking energy: -205.683 Base-Backbone interact. energy: -2.175 local terms energy: -246.269268 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -57.559 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -702.532580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.532580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.532580 (E_RNA) where: Base-Base interactions energy: -466.382 where: short stacking energy: -213.853 Base-Backbone interact. energy: 1.026 local terms energy: -237.176959 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -54.410 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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -627.958687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.958687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.958687 (E_RNA) where: Base-Base interactions energy: -390.979 where: short stacking energy: -168.194 Base-Backbone interact. energy: 0.601 local terms energy: -237.580345 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -579.095584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.095584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.095584 (E_RNA) where: Base-Base interactions energy: -364.622 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.411 local terms energy: -214.062350 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -566.769891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769891 (E_RNA) where: Base-Base interactions energy: -373.335 where: short stacking energy: -156.014 Base-Backbone interact. energy: 0.246 local terms energy: -193.681264 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -31.676 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: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -425.132399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.132399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.132399 (E_RNA) where: Base-Base interactions energy: -243.364 where: short stacking energy: -136.319 Base-Backbone interact. energy: 2.290 local terms energy: -184.059024 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -345.689255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.689255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.689255 (E_RNA) where: Base-Base interactions energy: -180.435 where: short stacking energy: -96.258 Base-Backbone interact. energy: -0.959 local terms energy: -164.294946 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -207.604203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.604203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.604203 (E_RNA) where: Base-Base interactions energy: -68.203 where: short stacking energy: -63.882 Base-Backbone interact. energy: 0.913 local terms energy: -140.314698 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: 5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -890.374277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.374277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.374277 (E_RNA) where: Base-Base interactions energy: -625.762 where: short stacking energy: -258.829 Base-Backbone interact. energy: -1.634 local terms energy: -262.978494 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -40.129 tors. eta vs tors. theta energy: -68.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -815.751348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.751348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.751348 (E_RNA) where: Base-Base interactions energy: -559.910 where: short stacking energy: -214.262 Base-Backbone interact. energy: -2.499 local terms energy: -253.342045 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -29.619 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: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -735.775783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.775783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.775783 (E_RNA) where: Base-Base interactions energy: -488.102 where: short stacking energy: -210.471 Base-Backbone interact. energy: -0.932 local terms energy: -246.742210 where: bonds (distance) C4'-P energy: -54.847 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -46.626 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: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -700.943661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.943661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.943661 (E_RNA) where: Base-Base interactions energy: -459.066 where: short stacking energy: -204.103 Base-Backbone interact. energy: -0.731 local terms energy: -241.146674 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -54.801 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: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -651.277029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.277029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.277029 (E_RNA) where: Base-Base interactions energy: -403.737 where: short stacking energy: -192.950 Base-Backbone interact. energy: 0.177 local terms energy: -247.716856 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -60.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -616.807120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.807120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.807120 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -207.499 Base-Backbone interact. energy: 0.117 local terms energy: -210.986314 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -604.715634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.715634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.715634 (E_RNA) where: Base-Base interactions energy: -366.949 where: short stacking energy: -174.513 Base-Backbone interact. energy: -0.338 local terms energy: -237.428860 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -389.319535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.319535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.319535 (E_RNA) where: Base-Base interactions energy: -235.664 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.669 local terms energy: -152.987116 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -319.339373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.339373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.339373 (E_RNA) where: Base-Base interactions energy: -170.527 where: short stacking energy: -89.327 Base-Backbone interact. energy: 0.793 local terms energy: -149.605503 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -4.337 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: 59 Temperature: 1.350000 Total energy: -236.150179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.150179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.150179 (E_RNA) where: Base-Base interactions energy: -75.534 where: short stacking energy: -55.077 Base-Backbone interact. energy: 0.803 local terms energy: -161.418627 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: 6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -874.929153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.929153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.929153 (E_RNA) where: Base-Base interactions energy: -605.298 where: short stacking energy: -257.153 Base-Backbone interact. energy: 0.860 local terms energy: -270.490631 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -71.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -798.418556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.418556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.418556 (E_RNA) where: Base-Base interactions energy: -538.526 where: short stacking energy: -231.307 Base-Backbone interact. energy: -0.578 local terms energy: -259.313750 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -68.742 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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -720.159942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.159942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.159942 (E_RNA) where: Base-Base interactions energy: -480.702 where: short stacking energy: -212.458 Base-Backbone interact. energy: -1.670 local terms energy: -237.788600 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -681.595214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.595214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.595214 (E_RNA) where: Base-Base interactions energy: -462.255 where: short stacking energy: -170.151 Base-Backbone interact. energy: 1.446 local terms energy: -220.785769 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -679.675545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.675545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.675545 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -193.399 Base-Backbone interact. energy: -0.878 local terms energy: -253.809050 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -56.337 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -62.652 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: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -601.207948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.207948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.207948 (E_RNA) where: Base-Base interactions energy: -384.961 where: short stacking energy: -181.206 Base-Backbone interact. energy: -1.080 local terms energy: -215.167305 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -54.473 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -31.287 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: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -564.812748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.812748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.812748 (E_RNA) where: Base-Base interactions energy: -343.041 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.881 local terms energy: -220.890465 where: bonds (distance) C4'-P energy: -56.888 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -402.265436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.265436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.265436 (E_RNA) where: Base-Base interactions energy: -220.787 where: short stacking energy: -113.232 Base-Backbone interact. energy: -0.227 local terms energy: -181.251669 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -52.392 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -324.448665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.448665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.448665 (E_RNA) where: Base-Base interactions energy: -166.701 where: short stacking energy: -97.402 Base-Backbone interact. energy: -1.117 local terms energy: -156.630086 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -4.490 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -270.698714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.698714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.698714 (E_RNA) where: Base-Base interactions energy: -131.212 where: short stacking energy: -75.517 Base-Backbone interact. energy: -0.188 local terms energy: -139.298567 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -45.526 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: 3.541 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: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -872.528681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.528681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.528681 (E_RNA) where: Base-Base interactions energy: -590.527 where: short stacking energy: -240.719 Base-Backbone interact. energy: -1.518 local terms energy: -280.483324 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -80.407 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -799.896247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.896247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.896247 (E_RNA) where: Base-Base interactions energy: -553.362 where: short stacking energy: -223.283 Base-Backbone interact. energy: -0.452 local terms energy: -246.082243 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -723.938089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.938089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.938089 (E_RNA) where: Base-Base interactions energy: -487.460 where: short stacking energy: -212.460 Base-Backbone interact. energy: -3.399 local terms energy: -233.079547 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -52.472 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -704.598204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.598204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.598204 (E_RNA) where: Base-Base interactions energy: -445.730 where: short stacking energy: -197.635 Base-Backbone interact. energy: -0.500 local terms energy: -258.368069 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -55.422 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: 61 Temperature: 1.100000 Total energy: -655.399023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.399023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.399023 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -177.945 Base-Backbone interact. energy: -2.763 local terms energy: -212.689235 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -39.070 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -527.960834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.960834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.960834 (E_RNA) where: Base-Base interactions energy: -335.403 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.817 local terms energy: -191.741504 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -30.262 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: 61 Temperature: 1.200000 Total energy: -583.387065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387065 (E_RNA) where: Base-Base interactions energy: -371.646 where: short stacking energy: -186.515 Base-Backbone interact. energy: -0.510 local terms energy: -211.231807 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -386.622793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.622793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.622793 (E_RNA) where: Base-Base interactions energy: -199.976 where: short stacking energy: -114.024 Base-Backbone interact. energy: -0.275 local terms energy: -186.371299 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -301.291349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.291349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.291349 (E_RNA) where: Base-Base interactions energy: -157.999 where: short stacking energy: -83.915 Base-Backbone interact. energy: 2.585 local terms energy: -145.877591 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: 0.498 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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -294.815698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.815698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.815698 (E_RNA) where: Base-Base interactions energy: -138.378 where: short stacking energy: -63.525 Base-Backbone interact. energy: -1.919 local terms energy: -154.519633 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -829.501878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.501878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.501878 (E_RNA) where: Base-Base interactions energy: -561.650 where: short stacking energy: -226.268 Base-Backbone interact. energy: -0.588 local terms energy: -267.264060 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -60.315 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -69.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -851.952703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.952703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.952703 (E_RNA) where: Base-Base interactions energy: -576.432 where: short stacking energy: -240.780 Base-Backbone interact. energy: -0.723 local terms energy: -274.797410 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -58.133 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -37.033 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: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -737.045133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.045133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.045133 (E_RNA) where: Base-Base interactions energy: -487.129 where: short stacking energy: -216.605 Base-Backbone interact. energy: -1.211 local terms energy: -248.704937 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -56.554 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -689.575311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.575311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.575311 (E_RNA) where: Base-Base interactions energy: -439.230 where: short stacking energy: -221.574 Base-Backbone interact. energy: 0.195 local terms energy: -250.539694 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -56.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -710.284181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.284181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.284181 (E_RNA) where: Base-Base interactions energy: -472.045 where: short stacking energy: -205.455 Base-Backbone interact. energy: -0.143 local terms energy: -238.095589 where: bonds (distance) C4'-P energy: -46.123 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -567.195925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.195925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.195925 (E_RNA) where: Base-Base interactions energy: -362.509 where: short stacking energy: -149.404 Base-Backbone interact. energy: 0.024 local terms energy: -204.710827 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -48.479 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -564.857830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.857830 (E_RNA) where: Base-Base interactions energy: -360.197 where: short stacking energy: -174.467 Base-Backbone interact. energy: 1.063 local terms energy: -205.724064 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -41.191 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: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -419.412192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.412192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.412192 (E_RNA) where: Base-Base interactions energy: -217.852 where: short stacking energy: -121.991 Base-Backbone interact. energy: -1.819 local terms energy: -199.740448 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -27.120 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -301.484694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.484694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.484694 (E_RNA) where: Base-Base interactions energy: -154.898 where: short stacking energy: -85.856 Base-Backbone interact. energy: -2.265 local terms energy: -144.321724 where: bonds (distance) C4'-P energy: -35.003 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -290.404540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.404540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.404540 (E_RNA) where: Base-Base interactions energy: -137.213 where: short stacking energy: -77.804 Base-Backbone interact. energy: 1.534 local terms energy: -154.725308 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -2.893 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: 63 Temperature: 0.900000 Total energy: -817.301711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.301711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.301711 (E_RNA) where: Base-Base interactions energy: -547.681 where: short stacking energy: -216.408 Base-Backbone interact. energy: -1.606 local terms energy: -268.014237 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -65.310 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: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -845.970422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.970422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.970422 (E_RNA) where: Base-Base interactions energy: -572.137 where: short stacking energy: -234.853 Base-Backbone interact. energy: -0.563 local terms energy: -273.269901 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -42.122 tors. eta vs tors. theta energy: -69.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -738.439942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.439942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.439942 (E_RNA) where: Base-Base interactions energy: -493.163 where: short stacking energy: -210.490 Base-Backbone interact. energy: -1.596 local terms energy: -243.680898 where: bonds (distance) C4'-P energy: -50.081 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -45.281 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: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -724.135423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.135423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.135423 (E_RNA) where: Base-Base interactions energy: -478.850 where: short stacking energy: -203.319 Base-Backbone interact. energy: -0.441 local terms energy: -244.843844 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -34.486 tors. eta vs tors. theta energy: -55.168 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: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -682.108040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.108040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.108040 (E_RNA) where: Base-Base interactions energy: -444.246 where: short stacking energy: -184.875 Base-Backbone interact. energy: -1.666 local terms energy: -236.196472 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -48.829 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -58.272 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -550.718047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.718047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.718047 (E_RNA) where: Base-Base interactions energy: -348.399 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.692 local terms energy: -201.627204 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -29.404 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: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -502.749100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.749100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.749100 (E_RNA) where: Base-Base interactions energy: -317.042 where: short stacking energy: -146.686 Base-Backbone interact. energy: 0.817 local terms energy: -186.524092 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -407.426478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.426478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.426478 (E_RNA) where: Base-Base interactions energy: -230.067 where: short stacking energy: -107.177 Base-Backbone interact. energy: -1.112 local terms energy: -176.247441 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -50.455 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -285.441464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.441464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.441464 (E_RNA) where: Base-Base interactions energy: -130.604 where: short stacking energy: -82.587 Base-Backbone interact. energy: 2.742 local terms energy: -157.579236 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -298.744733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.744733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.744733 (E_RNA) where: Base-Base interactions energy: -149.602 where: short stacking energy: -85.186 Base-Backbone interact. energy: -0.782 local terms energy: -148.360818 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -878.326010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.326010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.326010 (E_RNA) where: Base-Base interactions energy: -613.854 where: short stacking energy: -258.873 Base-Backbone interact. energy: -0.645 local terms energy: -263.826762 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -73.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -816.271243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.271243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.271243 (E_RNA) where: Base-Base interactions energy: -557.815 where: short stacking energy: -223.448 Base-Backbone interact. energy: -1.699 local terms energy: -256.757844 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -52.648 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -65.631 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: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -748.415418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.415418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.415418 (E_RNA) where: Base-Base interactions energy: -503.790 where: short stacking energy: -231.660 Base-Backbone interact. energy: -1.621 local terms energy: -243.003569 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -33.329 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: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -697.839015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.839015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.839015 (E_RNA) where: Base-Base interactions energy: -472.368 where: short stacking energy: -208.001 Base-Backbone interact. energy: 3.052 local terms energy: -228.522872 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -684.009809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.009809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.009809 (E_RNA) where: Base-Base interactions energy: -448.538 where: short stacking energy: -200.603 Base-Backbone interact. energy: -0.066 local terms energy: -235.406247 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -62.103 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -572.188090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.188090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.188090 (E_RNA) where: Base-Base interactions energy: -354.280 where: short stacking energy: -163.572 Base-Backbone interact. energy: -1.875 local terms energy: -216.032673 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -530.399652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.399652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.399652 (E_RNA) where: Base-Base interactions energy: -337.678 where: short stacking energy: -160.512 Base-Backbone interact. energy: 2.335 local terms energy: -195.056384 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -29.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -421.850050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.850050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.850050 (E_RNA) where: Base-Base interactions energy: -254.437 where: short stacking energy: -123.085 Base-Backbone interact. energy: -1.576 local terms energy: -165.837167 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -14.472 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: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -308.124965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.124965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.124965 (E_RNA) where: Base-Base interactions energy: -147.260 where: short stacking energy: -95.518 Base-Backbone interact. energy: -0.563 local terms energy: -160.302118 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -314.561406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.561406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.561406 (E_RNA) where: Base-Base interactions energy: -163.144 where: short stacking energy: -89.030 Base-Backbone interact. energy: -2.069 local terms energy: -149.348801 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: 0.396 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: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -888.667048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.667048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.667048 (E_RNA) where: Base-Base interactions energy: -606.743 where: short stacking energy: -238.471 Base-Backbone interact. energy: -0.448 local terms energy: -281.475851 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -54.778 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -69.636 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: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -824.986621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.986621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.986621 (E_RNA) where: Base-Base interactions energy: -567.741 where: short stacking energy: -230.150 Base-Backbone interact. energy: -0.668 local terms energy: -256.577099 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -56.865 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -61.816 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -733.293702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.293702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.293702 (E_RNA) where: Base-Base interactions energy: -493.663 where: short stacking energy: -213.848 Base-Backbone interact. energy: -1.589 local terms energy: -238.040829 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -52.395 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -57.596 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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -708.707520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.707520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.707520 (E_RNA) where: Base-Base interactions energy: -484.915 where: short stacking energy: -202.440 Base-Backbone interact. energy: 0.197 local terms energy: -223.989408 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -49.833 flat angles P-C4'-P energy: -37.310 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -735.017054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.017054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.017054 (E_RNA) where: Base-Base interactions energy: -507.226 where: short stacking energy: -241.624 Base-Backbone interact. energy: 0.365 local terms energy: -228.156461 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -66.999 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: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -556.337030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.337030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.337030 (E_RNA) where: Base-Base interactions energy: -355.142 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.720 local terms energy: -200.474972 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -37.940 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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -561.648270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.648270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.648270 (E_RNA) where: Base-Base interactions energy: -366.593 where: short stacking energy: -147.674 Base-Backbone interact. energy: 3.591 local terms energy: -198.645684 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -427.346935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.346935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.346935 (E_RNA) where: Base-Base interactions energy: -236.378 where: short stacking energy: -108.124 Base-Backbone interact. energy: -0.216 local terms energy: -190.752308 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -255.249639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.249639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.249639 (E_RNA) where: Base-Base interactions energy: -118.623 where: short stacking energy: -83.538 Base-Backbone interact. energy: -1.431 local terms energy: -135.196192 where: bonds (distance) C4'-P energy: -53.750 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: 12.966 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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -304.131792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.131792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.131792 (E_RNA) where: Base-Base interactions energy: -141.339 where: short stacking energy: -74.218 Base-Backbone interact. energy: -0.767 local terms energy: -162.025124 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -1.155 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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -891.918315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.918315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.918315 (E_RNA) where: Base-Base interactions energy: -616.641 where: short stacking energy: -271.600 Base-Backbone interact. energy: -0.604 local terms energy: -274.673765 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -78.310 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -818.447840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.447840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.447840 (E_RNA) where: Base-Base interactions energy: -552.670 where: short stacking energy: -216.698 Base-Backbone interact. energy: -0.915 local terms energy: -264.862194 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -74.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -762.678067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.678067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.678067 (E_RNA) where: Base-Base interactions energy: -531.020 where: short stacking energy: -218.205 Base-Backbone interact. energy: 0.585 local terms energy: -232.243856 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -53.854 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -710.408562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.408562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.408562 (E_RNA) where: Base-Base interactions energy: -488.366 where: short stacking energy: -194.157 Base-Backbone interact. energy: 0.235 local terms energy: -222.276812 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -801.610638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.610638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.610638 (E_RNA) where: Base-Base interactions energy: -553.790 where: short stacking energy: -236.802 Base-Backbone interact. energy: -0.370 local terms energy: -247.450354 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -74.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -572.106314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.106314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.106314 (E_RNA) where: Base-Base interactions energy: -361.875 where: short stacking energy: -169.441 Base-Backbone interact. energy: -1.371 local terms energy: -208.860595 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -547.248630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.248630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.248630 (E_RNA) where: Base-Base interactions energy: -347.951 where: short stacking energy: -137.225 Base-Backbone interact. energy: 2.329 local terms energy: -201.626721 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -54.051 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -24.449 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: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -428.945087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.945087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.945087 (E_RNA) where: Base-Base interactions energy: -239.647 where: short stacking energy: -119.020 Base-Backbone interact. energy: -2.025 local terms energy: -187.272563 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -54.956 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -348.756966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.756966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.756966 (E_RNA) where: Base-Base interactions energy: -184.564 where: short stacking energy: -85.903 Base-Backbone interact. energy: -1.191 local terms energy: -163.002109 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -251.425275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.425275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.425275 (E_RNA) where: Base-Base interactions energy: -95.745 where: short stacking energy: -55.457 Base-Backbone interact. energy: -0.804 local terms energy: -154.876032 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: 7.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -905.580362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.580362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.580362 (E_RNA) where: Base-Base interactions energy: -633.437 where: short stacking energy: -258.853 Base-Backbone interact. energy: -1.732 local terms energy: -270.411610 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -73.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -810.431000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.431000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.431000 (E_RNA) where: Base-Base interactions energy: -545.770 where: short stacking energy: -226.762 Base-Backbone interact. energy: 0.779 local terms energy: -265.439880 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -66.008 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: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -748.447009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.447009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.447009 (E_RNA) where: Base-Base interactions energy: -503.223 where: short stacking energy: -202.450 Base-Backbone interact. energy: -3.686 local terms energy: -241.538863 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -51.786 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -803.240796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.240796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.240796 (E_RNA) where: Base-Base interactions energy: -543.128 where: short stacking energy: -248.687 Base-Backbone interact. energy: 1.115 local terms energy: -261.228076 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -72.055 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: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -690.523522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.523522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.523522 (E_RNA) where: Base-Base interactions energy: -462.298 where: short stacking energy: -180.134 Base-Backbone interact. energy: 2.718 local terms energy: -230.943325 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -58.524 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -583.764248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.764248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764248 (E_RNA) where: Base-Base interactions energy: -363.964 where: short stacking energy: -175.750 Base-Backbone interact. energy: -0.560 local terms energy: -219.240190 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -50.549 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: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -577.123508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.123508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.123508 (E_RNA) where: Base-Base interactions energy: -366.227 where: short stacking energy: -185.342 Base-Backbone interact. energy: 4.223 local terms energy: -215.119643 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -363.324524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.324524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.324524 (E_RNA) where: Base-Base interactions energy: -187.414 where: short stacking energy: -91.264 Base-Backbone interact. energy: 0.415 local terms energy: -176.325787 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -397.636708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.636708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.636708 (E_RNA) where: Base-Base interactions energy: -226.826 where: short stacking energy: -108.770 Base-Backbone interact. energy: -0.740 local terms energy: -170.070307 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -12.688 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: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -260.163075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.163075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.163075 (E_RNA) where: Base-Base interactions energy: -127.038 where: short stacking energy: -68.448 Base-Backbone interact. energy: -2.214 local terms energy: -130.911389 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: 1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -918.473367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.473367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.473367 (E_RNA) where: Base-Base interactions energy: -645.013 where: short stacking energy: -256.372 Base-Backbone interact. energy: -1.291 local terms energy: -272.168516 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -70.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -790.004331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.004331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.004331 (E_RNA) where: Base-Base interactions energy: -538.969 where: short stacking energy: -208.022 Base-Backbone interact. energy: -1.499 local terms energy: -249.535648 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -59.461 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -63.351 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: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -823.902945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.902945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.902945 (E_RNA) where: Base-Base interactions energy: -566.085 where: short stacking energy: -239.136 Base-Backbone interact. energy: 0.442 local terms energy: -258.259416 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -57.359 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -63.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -729.991723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.991723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.991723 (E_RNA) where: Base-Base interactions energy: -475.412 where: short stacking energy: -203.276 Base-Backbone interact. energy: -2.053 local terms energy: -252.526470 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -691.589862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.589862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.589862 (E_RNA) where: Base-Base interactions energy: -466.711 where: short stacking energy: -189.696 Base-Backbone interact. energy: -0.551 local terms energy: -224.328436 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -565.326074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.326074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.326074 (E_RNA) where: Base-Base interactions energy: -356.737 where: short stacking energy: -170.959 Base-Backbone interact. energy: 0.385 local terms energy: -208.973567 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -588.715123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.715123 (E_RNA) where: Base-Base interactions energy: -381.064 where: short stacking energy: -166.957 Base-Backbone interact. energy: 0.585 local terms energy: -208.236608 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -379.365431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.365431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.365431 (E_RNA) where: Base-Base interactions energy: -203.577 where: short stacking energy: -117.852 Base-Backbone interact. energy: -1.176 local terms energy: -174.612325 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -389.297949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.297949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.297949 (E_RNA) where: Base-Base interactions energy: -224.620 where: short stacking energy: -106.033 Base-Backbone interact. energy: 0.093 local terms energy: -164.770518 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -15.795 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: 68 Temperature: 1.350000 Total energy: -217.191035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.191035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.191035 (E_RNA) where: Base-Base interactions energy: -83.561 where: short stacking energy: -73.257 Base-Backbone interact. energy: 0.151 local terms energy: -133.780873 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: 12.500 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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -890.437818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.437818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.437818 (E_RNA) where: Base-Base interactions energy: -622.564 where: short stacking energy: -253.400 Base-Backbone interact. energy: -0.640 local terms energy: -267.233560 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -71.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -836.758739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.758739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.758739 (E_RNA) where: Base-Base interactions energy: -566.587 where: short stacking energy: -248.153 Base-Backbone interact. energy: -1.203 local terms energy: -268.968850 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -66.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -781.596650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.596650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.596650 (E_RNA) where: Base-Base interactions energy: -530.883 where: short stacking energy: -211.906 Base-Backbone interact. energy: -0.719 local terms energy: -249.994533 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -60.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -724.490692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.490692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.490692 (E_RNA) where: Base-Base interactions energy: -485.228 where: short stacking energy: -195.014 Base-Backbone interact. energy: -1.053 local terms energy: -238.210364 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -60.338 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: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -671.506148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.506148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.506148 (E_RNA) where: Base-Base interactions energy: -458.063 where: short stacking energy: -195.378 Base-Backbone interact. energy: -1.593 local terms energy: -211.850414 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -48.513 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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -615.538893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.538893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.538893 (E_RNA) where: Base-Base interactions energy: -384.393 where: short stacking energy: -192.065 Base-Backbone interact. energy: -0.390 local terms energy: -230.755154 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -46.080 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -570.647165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.647165 (E_RNA) where: Base-Base interactions energy: -360.365 where: short stacking energy: -153.519 Base-Backbone interact. energy: 0.456 local terms energy: -210.738293 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -431.645649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.645649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.645649 (E_RNA) where: Base-Base interactions energy: -245.405 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.932 local terms energy: -185.308333 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -24.832 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -328.325938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.325938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.325938 (E_RNA) where: Base-Base interactions energy: -150.232 where: short stacking energy: -73.949 Base-Backbone interact. energy: -1.471 local terms energy: -176.622276 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -228.316766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.316766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.316766 (E_RNA) where: Base-Base interactions energy: -70.018 where: short stacking energy: -58.026 Base-Backbone interact. energy: -1.057 local terms energy: -157.241358 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -47.182 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -27.153 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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -898.764260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.764260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.764260 (E_RNA) where: Base-Base interactions energy: -616.950 where: short stacking energy: -244.400 Base-Backbone interact. energy: -0.661 local terms energy: -281.153176 where: bonds (distance) C4'-P energy: -54.007 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -77.673 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -865.020640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.020640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.020640 (E_RNA) where: Base-Base interactions energy: -586.139 where: short stacking energy: -241.267 Base-Backbone interact. energy: -1.193 local terms energy: -277.688379 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -42.505 tors. eta vs tors. theta energy: -72.388 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -792.720164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.720164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.720164 (E_RNA) where: Base-Base interactions energy: -548.375 where: short stacking energy: -224.968 Base-Backbone interact. energy: -2.617 local terms energy: -241.727464 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -737.728021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.728021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.728021 (E_RNA) where: Base-Base interactions energy: -478.560 where: short stacking energy: -213.205 Base-Backbone interact. energy: -1.006 local terms energy: -258.162231 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -65.246 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: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -655.672197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.672197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.672197 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -184.957 Base-Backbone interact. energy: -0.418 local terms energy: -246.085153 where: bonds (distance) C4'-P energy: -54.381 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -611.260917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.260917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.260917 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -149.771 Base-Backbone interact. energy: -0.467 local terms energy: -218.277657 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -42.931 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -557.049603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.049603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.049603 (E_RNA) where: Base-Base interactions energy: -347.932 where: short stacking energy: -147.488 Base-Backbone interact. energy: 2.741 local terms energy: -211.858551 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -425.857960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.857960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.857960 (E_RNA) where: Base-Base interactions energy: -247.685 where: short stacking energy: -123.190 Base-Backbone interact. energy: 0.596 local terms energy: -178.768533 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -28.556 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -349.827031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.827031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.827031 (E_RNA) where: Base-Base interactions energy: -186.226 where: short stacking energy: -104.866 Base-Backbone interact. energy: -1.099 local terms energy: -162.502198 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -7.566 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: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -242.356772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.356772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.356772 (E_RNA) where: Base-Base interactions energy: -86.454 where: short stacking energy: -71.723 Base-Backbone interact. energy: -0.721 local terms energy: -155.181807 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -1.013 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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -910.151816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.151816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.151816 (E_RNA) where: Base-Base interactions energy: -640.893 where: short stacking energy: -258.082 Base-Backbone interact. energy: -0.639 local terms energy: -268.619981 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -74.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -871.568921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.568921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.568921 (E_RNA) where: Base-Base interactions energy: -600.780 where: short stacking energy: -244.739 Base-Backbone interact. energy: 1.668 local terms energy: -272.457188 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -57.676 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -804.359917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.359917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.359917 (E_RNA) where: Base-Base interactions energy: -552.811 where: short stacking energy: -215.580 Base-Backbone interact. energy: -1.351 local terms energy: -250.197595 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -62.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -706.799697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.799697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.799697 (E_RNA) where: Base-Base interactions energy: -481.241 where: short stacking energy: -187.905 Base-Backbone interact. energy: -1.076 local terms energy: -224.482955 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -634.798941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.798941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.798941 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -193.345 Base-Backbone interact. energy: -1.092 local terms energy: -233.759615 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -40.790 tors. eta vs tors. theta energy: -49.660 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: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -622.138252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.138252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.138252 (E_RNA) where: Base-Base interactions energy: -397.230 where: short stacking energy: -158.928 Base-Backbone interact. energy: 0.693 local terms energy: -225.600537 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -38.320 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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -503.848628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.848628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.848628 (E_RNA) where: Base-Base interactions energy: -309.253 where: short stacking energy: -142.948 Base-Backbone interact. energy: -1.795 local terms energy: -192.800146 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -434.934986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.934986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.934986 (E_RNA) where: Base-Base interactions energy: -247.129 where: short stacking energy: -136.434 Base-Backbone interact. energy: -0.407 local terms energy: -187.398916 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -17.305 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: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -322.149135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.149135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.149135 (E_RNA) where: Base-Base interactions energy: -153.468 where: short stacking energy: -77.786 Base-Backbone interact. energy: -0.716 local terms energy: -167.965190 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -22.254 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: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -235.170617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.170617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.170617 (E_RNA) where: Base-Base interactions energy: -91.494 where: short stacking energy: -84.791 Base-Backbone interact. energy: -0.186 local terms energy: -143.490713 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -896.479740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.479740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.479740 (E_RNA) where: Base-Base interactions energy: -631.587 where: short stacking energy: -234.286 Base-Backbone interact. energy: -1.078 local terms energy: -263.814706 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -66.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -871.744532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.744532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.744532 (E_RNA) where: Base-Base interactions energy: -581.080 where: short stacking energy: -259.301 Base-Backbone interact. energy: -0.744 local terms energy: -289.920348 where: bonds (distance) C4'-P energy: -52.726 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -76.373 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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -775.856660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.856660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.856660 (E_RNA) where: Base-Base interactions energy: -539.146 where: short stacking energy: -199.928 Base-Backbone interact. energy: -1.322 local terms energy: -235.388320 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -57.129 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: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -724.596110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.596110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.596110 (E_RNA) where: Base-Base interactions energy: -475.175 where: short stacking energy: -200.632 Base-Backbone interact. energy: -0.235 local terms energy: -249.185771 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -63.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -660.219165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.219165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.219165 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -180.075 Base-Backbone interact. energy: -0.830 local terms energy: -237.730607 where: bonds (distance) C4'-P energy: -55.702 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -585.640654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.640654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.640654 (E_RNA) where: Base-Base interactions energy: -361.346 where: short stacking energy: -163.309 Base-Backbone interact. energy: -1.702 local terms energy: -222.593025 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -482.761737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.761737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.761737 (E_RNA) where: Base-Base interactions energy: -304.375 where: short stacking energy: -134.341 Base-Backbone interact. energy: -3.087 local terms energy: -175.299465 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -468.079111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.079111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079111 (E_RNA) where: Base-Base interactions energy: -262.503 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.316 local terms energy: -205.260372 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -24.260 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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -325.732473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.732473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.732473 (E_RNA) where: Base-Base interactions energy: -168.010 where: short stacking energy: -100.914 Base-Backbone interact. energy: 1.850 local terms energy: -159.571648 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -224.804825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.804825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.804825 (E_RNA) where: Base-Base interactions energy: -85.113 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.559 local terms energy: -139.132421 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: 0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -903.253167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.253167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.253167 (E_RNA) where: Base-Base interactions energy: -641.995 where: short stacking energy: -252.723 Base-Backbone interact. energy: -0.252 local terms energy: -261.005857 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -68.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -863.606629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.606629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.606629 (E_RNA) where: Base-Base interactions energy: -596.692 where: short stacking energy: -243.844 Base-Backbone interact. energy: -0.254 local terms energy: -266.661146 where: bonds (distance) C4'-P energy: -52.421 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -768.308181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.308181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.308181 (E_RNA) where: Base-Base interactions energy: -512.872 where: short stacking energy: -227.975 Base-Backbone interact. energy: -1.515 local terms energy: -253.920556 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -64.820 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -714.259555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.259555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.259555 (E_RNA) where: Base-Base interactions energy: -488.273 where: short stacking energy: -218.965 Base-Backbone interact. energy: 2.790 local terms energy: -228.777150 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -54.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -648.076583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.076583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.076583 (E_RNA) where: Base-Base interactions energy: -404.940 where: short stacking energy: -183.976 Base-Backbone interact. energy: -2.086 local terms energy: -241.051186 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -629.840933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.840933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.840933 (E_RNA) where: Base-Base interactions energy: -409.050 where: short stacking energy: -197.490 Base-Backbone interact. energy: -1.207 local terms energy: -219.584637 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -53.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -494.043330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.043330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.043330 (E_RNA) where: Base-Base interactions energy: -306.620 where: short stacking energy: -137.024 Base-Backbone interact. energy: -1.006 local terms energy: -186.417622 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -439.445248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.445248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.445248 (E_RNA) where: Base-Base interactions energy: -267.044 where: short stacking energy: -130.137 Base-Backbone interact. energy: -1.626 local terms energy: -170.775336 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -314.328299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.328299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.328299 (E_RNA) where: Base-Base interactions energy: -179.972 where: short stacking energy: -109.807 Base-Backbone interact. energy: 1.218 local terms energy: -135.574157 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -4.452 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: 73 Temperature: 1.350000 Total energy: -226.445074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.445074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.445074 (E_RNA) where: Base-Base interactions energy: -89.445 where: short stacking energy: -75.808 Base-Backbone interact. energy: 0.528 local terms energy: -137.528214 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: 8.716 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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -902.854020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.854020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.854020 (E_RNA) where: Base-Base interactions energy: -636.651 where: short stacking energy: -261.641 Base-Backbone interact. energy: -0.336 local terms energy: -265.867720 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -71.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -854.488231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.488231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.488231 (E_RNA) where: Base-Base interactions energy: -584.691 where: short stacking energy: -258.118 Base-Backbone interact. energy: -0.521 local terms energy: -269.276417 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -59.378 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -778.970153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.970153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.970153 (E_RNA) where: Base-Base interactions energy: -520.609 where: short stacking energy: -210.662 Base-Backbone interact. energy: -0.708 local terms energy: -257.653142 where: bonds (distance) C4'-P energy: -49.230 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -697.838898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.838898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.838898 (E_RNA) where: Base-Base interactions energy: -470.006 where: short stacking energy: -217.840 Base-Backbone interact. energy: -0.524 local terms energy: -227.309325 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -49.936 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: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -667.371710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.371710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.371710 (E_RNA) where: Base-Base interactions energy: -458.110 where: short stacking energy: -188.811 Base-Backbone interact. energy: -1.554 local terms energy: -207.708468 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.016 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -652.252268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.252268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.252268 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -197.316 Base-Backbone interact. energy: -0.952 local terms energy: -220.809383 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -24.643 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: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -495.656040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.656040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.656040 (E_RNA) where: Base-Base interactions energy: -294.240 where: short stacking energy: -149.453 Base-Backbone interact. energy: 2.286 local terms energy: -203.702354 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -48.777 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -427.804594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.804594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.804594 (E_RNA) where: Base-Base interactions energy: -251.871 where: short stacking energy: -119.312 Base-Backbone interact. energy: -0.561 local terms energy: -175.372800 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -312.250554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.250554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.250554 (E_RNA) where: Base-Base interactions energy: -143.920 where: short stacking energy: -80.409 Base-Backbone interact. energy: 1.575 local terms energy: -169.904631 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -14.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -279.160170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.160170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.160170 (E_RNA) where: Base-Base interactions energy: -115.925 where: short stacking energy: -77.762 Base-Backbone interact. energy: 1.217 local terms energy: -164.451375 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -7.090 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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -895.841386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.841386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.841386 (E_RNA) where: Base-Base interactions energy: -623.062 where: short stacking energy: -247.607 Base-Backbone interact. energy: -0.749 local terms energy: -272.030095 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -55.096 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -71.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -869.549699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.549699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.549699 (E_RNA) where: Base-Base interactions energy: -594.541 where: short stacking energy: -253.841 Base-Backbone interact. energy: -0.712 local terms energy: -274.296768 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -68.351 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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -776.664151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.664151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.664151 (E_RNA) where: Base-Base interactions energy: -515.798 where: short stacking energy: -190.867 Base-Backbone interact. energy: -0.352 local terms energy: -260.514293 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -57.356 flat angles P-C4'-P energy: -41.462 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -693.095613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.095613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.095613 (E_RNA) where: Base-Base interactions energy: -456.886 where: short stacking energy: -205.016 Base-Backbone interact. energy: -1.414 local terms energy: -234.795342 where: bonds (distance) C4'-P energy: -53.821 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -55.648 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: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -635.297146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.297146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.297146 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -197.638 Base-Backbone interact. energy: 0.845 local terms energy: -214.981861 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -55.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -658.678834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.678834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.678834 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -192.608 Base-Backbone interact. energy: -4.677 local terms energy: -233.428194 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -54.263 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: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -489.446154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.446154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.446154 (E_RNA) where: Base-Base interactions energy: -299.825 where: short stacking energy: -126.629 Base-Backbone interact. energy: -1.163 local terms energy: -188.458205 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -416.647095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.647095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.647095 (E_RNA) where: Base-Base interactions energy: -235.262 where: short stacking energy: -116.870 Base-Backbone interact. energy: -0.823 local terms energy: -180.562723 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -38.622 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: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -314.984254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.984254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.984254 (E_RNA) where: Base-Base interactions energy: -162.642 where: short stacking energy: -89.080 Base-Backbone interact. energy: -0.571 local terms energy: -151.771385 where: bonds (distance) C4'-P energy: -44.252 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -2.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -235.167726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.167726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.167726 (E_RNA) where: Base-Base interactions energy: -104.685 where: short stacking energy: -81.627 Base-Backbone interact. energy: -0.329 local terms energy: -130.153864 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: 6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -877.568841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.568841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.568841 (E_RNA) where: Base-Base interactions energy: -615.836 where: short stacking energy: -251.844 Base-Backbone interact. energy: -1.805 local terms energy: -259.928194 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -70.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -867.850630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.850630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.850630 (E_RNA) where: Base-Base interactions energy: -601.430 where: short stacking energy: -253.600 Base-Backbone interact. energy: 0.032 local terms energy: -266.452786 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -74.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -761.976187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.976187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.976187 (E_RNA) where: Base-Base interactions energy: -525.343 where: short stacking energy: -202.992 Base-Backbone interact. energy: -2.795 local terms energy: -233.838176 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -52.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -701.039262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.039262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.039262 (E_RNA) where: Base-Base interactions energy: -459.020 where: short stacking energy: -192.973 Base-Backbone interact. energy: -0.262 local terms energy: -241.757466 where: bonds (distance) C4'-P energy: -57.622 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -664.332526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.332526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.332526 (E_RNA) where: Base-Base interactions energy: -423.651 where: short stacking energy: -191.197 Base-Backbone interact. energy: -1.058 local terms energy: -239.624082 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -656.195138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.195138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.195138 (E_RNA) where: Base-Base interactions energy: -445.610 where: short stacking energy: -169.540 Base-Backbone interact. energy: 0.720 local terms energy: -211.305181 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -41.345 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: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -544.634559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.634559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634559 (E_RNA) where: Base-Base interactions energy: -337.210 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.401 local terms energy: -207.023151 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -29.683 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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -425.239722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.239722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.239722 (E_RNA) where: Base-Base interactions energy: -255.844 where: short stacking energy: -129.780 Base-Backbone interact. energy: -0.939 local terms energy: -168.456838 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -234.495229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.495229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.495229 (E_RNA) where: Base-Base interactions energy: -86.515 where: short stacking energy: -68.576 Base-Backbone interact. energy: -1.021 local terms energy: -146.958475 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -295.059996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.059996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.059996 (E_RNA) where: Base-Base interactions energy: -135.860 where: short stacking energy: -84.204 Base-Backbone interact. energy: -1.160 local terms energy: -158.039649 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -890.475509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.475509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.475509 (E_RNA) where: Base-Base interactions energy: -616.254 where: short stacking energy: -248.970 Base-Backbone interact. energy: -0.755 local terms energy: -273.466883 where: bonds (distance) C4'-P energy: -51.282 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -58.311 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -70.347 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -872.163657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.163657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.163657 (E_RNA) where: Base-Base interactions energy: -608.013 where: short stacking energy: -254.862 Base-Backbone interact. energy: 0.134 local terms energy: -264.285018 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -59.872 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -781.114821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.114821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.114821 (E_RNA) where: Base-Base interactions energy: -540.923 where: short stacking energy: -217.511 Base-Backbone interact. energy: -0.677 local terms energy: -239.514627 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -59.126 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -713.893845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.893845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.893845 (E_RNA) where: Base-Base interactions energy: -473.275 where: short stacking energy: -215.324 Base-Backbone interact. energy: -2.437 local terms energy: -238.182026 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -59.356 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -666.017243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.017243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.017243 (E_RNA) where: Base-Base interactions energy: -439.590 where: short stacking energy: -176.577 Base-Backbone interact. energy: 4.164 local terms energy: -230.591239 where: bonds (distance) C4'-P energy: -56.859 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -42.487 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -705.628533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.628533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.628533 (E_RNA) where: Base-Base interactions energy: -461.790 where: short stacking energy: -210.763 Base-Backbone interact. energy: -0.566 local terms energy: -243.272228 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -57.165 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -508.945532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.945532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.945532 (E_RNA) where: Base-Base interactions energy: -328.501 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.691 local terms energy: -179.753196 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -394.700611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.700611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.700611 (E_RNA) where: Base-Base interactions energy: -226.378 where: short stacking energy: -111.203 Base-Backbone interact. energy: -0.236 local terms energy: -168.086589 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -240.491506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.491506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.491506 (E_RNA) where: Base-Base interactions energy: -79.458 where: short stacking energy: -63.336 Base-Backbone interact. energy: 4.041 local terms energy: -165.074681 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: 0.019 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: 77 Temperature: 1.350000 Total energy: -299.252822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.252822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.252822 (E_RNA) where: Base-Base interactions energy: -153.847 where: short stacking energy: -78.718 Base-Backbone interact. energy: 0.642 local terms energy: -146.047272 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -16.713 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: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -888.453216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.453216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.453216 (E_RNA) where: Base-Base interactions energy: -606.270 where: short stacking energy: -251.532 Base-Backbone interact. energy: -1.827 local terms energy: -280.355920 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -74.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -870.603993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.603993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.603993 (E_RNA) where: Base-Base interactions energy: -602.046 where: short stacking energy: -261.121 Base-Backbone interact. energy: -0.923 local terms energy: -267.634838 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -73.174 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -772.289129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.289129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.289129 (E_RNA) where: Base-Base interactions energy: -531.539 where: short stacking energy: -214.547 Base-Backbone interact. energy: -1.372 local terms energy: -239.377507 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -733.883489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.883489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.883489 (E_RNA) where: Base-Base interactions energy: -478.927 where: short stacking energy: -223.408 Base-Backbone interact. energy: -0.756 local terms energy: -254.200417 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -59.290 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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -652.553470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.553470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.553470 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -180.956 Base-Backbone interact. energy: -0.485 local terms energy: -220.742778 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -689.281791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.281791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.281791 (E_RNA) where: Base-Base interactions energy: -457.876 where: short stacking energy: -215.551 Base-Backbone interact. energy: -0.653 local terms energy: -230.753578 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -537.149769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.149769 (E_RNA) where: Base-Base interactions energy: -325.497 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.840 local terms energy: -210.812591 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -429.086463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.086463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.086463 (E_RNA) where: Base-Base interactions energy: -249.747 where: short stacking energy: -131.107 Base-Backbone interact. energy: -1.363 local terms energy: -177.977038 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -317.733458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.733458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.733458 (E_RNA) where: Base-Base interactions energy: -148.527 where: short stacking energy: -96.265 Base-Backbone interact. energy: 0.254 local terms energy: -169.459818 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -15.005 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: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -239.132402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.132402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.132402 (E_RNA) where: Base-Base interactions energy: -70.021 where: short stacking energy: -70.021 Base-Backbone interact. energy: 2.085 local terms energy: -171.196875 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -50.778 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -886.993344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.993344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.993344 (E_RNA) where: Base-Base interactions energy: -609.414 where: short stacking energy: -242.261 Base-Backbone interact. energy: -1.382 local terms energy: -276.196892 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -59.385 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -875.589040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.589040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.589040 (E_RNA) where: Base-Base interactions energy: -602.985 where: short stacking energy: -260.292 Base-Backbone interact. energy: -0.186 local terms energy: -272.417531 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -63.461 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -79.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -738.264839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.264839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.264839 (E_RNA) where: Base-Base interactions energy: -501.234 where: short stacking energy: -195.604 Base-Backbone interact. energy: -0.547 local terms energy: -236.483888 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -56.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -758.884043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.884043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.884043 (E_RNA) where: Base-Base interactions energy: -521.498 where: short stacking energy: -212.389 Base-Backbone interact. energy: 0.112 local terms energy: -237.497690 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -54.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -660.821370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.821370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.821370 (E_RNA) where: Base-Base interactions energy: -427.899 where: short stacking energy: -175.913 Base-Backbone interact. energy: 0.464 local terms energy: -233.386639 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -651.128491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.128491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.128491 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -191.944 Base-Backbone interact. energy: -0.737 local terms energy: -234.774653 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -48.618 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -542.670565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.670565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.670565 (E_RNA) where: Base-Base interactions energy: -347.653 where: short stacking energy: -160.414 Base-Backbone interact. energy: 0.040 local terms energy: -195.057178 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -451.930679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.930679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.930679 (E_RNA) where: Base-Base interactions energy: -247.876 where: short stacking energy: -113.463 Base-Backbone interact. energy: -0.564 local terms energy: -203.490260 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -330.048108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.048108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.048108 (E_RNA) where: Base-Base interactions energy: -162.006 where: short stacking energy: -87.488 Base-Backbone interact. energy: -3.197 local terms energy: -164.845848 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -3.569 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: 79 Temperature: 1.350000 Total energy: -215.789081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.789081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.789081 (E_RNA) where: Base-Base interactions energy: -67.514 where: short stacking energy: -56.873 Base-Backbone interact. energy: 2.689 local terms energy: -150.964562 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: 11.261 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: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -868.441472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.441472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.441472 (E_RNA) where: Base-Base interactions energy: -601.120 where: short stacking energy: -234.795 Base-Backbone interact. energy: 0.561 local terms energy: -267.881977 where: bonds (distance) C4'-P energy: -56.094 bonds (distance) P-C4' energy: -53.081 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -35.699 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: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -851.429020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.429020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.429020 (E_RNA) where: Base-Base interactions energy: -595.209 where: short stacking energy: -250.194 Base-Backbone interact. energy: -0.595 local terms energy: -255.624912 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -71.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -737.274068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.274068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.274068 (E_RNA) where: Base-Base interactions energy: -503.241 where: short stacking energy: -213.323 Base-Backbone interact. energy: -1.783 local terms energy: -232.249227 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -54.193 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -20.876 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -748.573816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.573816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.573816 (E_RNA) where: Base-Base interactions energy: -495.667 where: short stacking energy: -222.295 Base-Backbone interact. energy: -1.919 local terms energy: -250.987183 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -51.869 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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -671.862369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.862369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.862369 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -182.260 Base-Backbone interact. energy: -0.085 local terms energy: -231.132629 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -60.842 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -41.993 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -677.428658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.428658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.428658 (E_RNA) where: Base-Base interactions energy: -442.468 where: short stacking energy: -204.359 Base-Backbone interact. energy: -0.972 local terms energy: -233.988131 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -533.219203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.219203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.219203 (E_RNA) where: Base-Base interactions energy: -337.443 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.635 local terms energy: -195.141132 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -31.152 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -419.851381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.851381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.851381 (E_RNA) where: Base-Base interactions energy: -245.140 where: short stacking energy: -118.367 Base-Backbone interact. energy: -1.616 local terms energy: -173.095492 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -19.042 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: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -328.112090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.112090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.112090 (E_RNA) where: Base-Base interactions energy: -184.970 where: short stacking energy: -109.764 Base-Backbone interact. energy: 2.669 local terms energy: -145.810393 where: bonds (distance) C4'-P energy: -50.656 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -222.751649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.751649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.751649 (E_RNA) where: Base-Base interactions energy: -73.638 where: short stacking energy: -59.544 Base-Backbone interact. energy: 2.439 local terms energy: -151.553013 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: 3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -869.569561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.569561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.569561 (E_RNA) where: Base-Base interactions energy: -606.525 where: short stacking energy: -263.071 Base-Backbone interact. energy: -0.600 local terms energy: -262.444247 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -75.691 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: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -859.673726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.673726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.673726 (E_RNA) where: Base-Base interactions energy: -588.970 where: short stacking energy: -246.897 Base-Backbone interact. energy: -1.082 local terms energy: -269.621965 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -75.234 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: 81 Temperature: 1.000000 Total energy: -766.463229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.463229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.463229 (E_RNA) where: Base-Base interactions energy: -509.251 where: short stacking energy: -213.622 Base-Backbone interact. energy: 1.268 local terms energy: -258.480762 where: bonds (distance) C4'-P energy: -60.807 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -742.094444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.094444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.094444 (E_RNA) where: Base-Base interactions energy: -490.729 where: short stacking energy: -205.102 Base-Backbone interact. energy: -1.062 local terms energy: -250.304296 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -61.093 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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -666.892037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.892037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.892037 (E_RNA) where: Base-Base interactions energy: -447.875 where: short stacking energy: -177.669 Base-Backbone interact. energy: -0.105 local terms energy: -218.912283 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -48.221 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -678.641082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.641082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.641082 (E_RNA) where: Base-Base interactions energy: -459.983 where: short stacking energy: -189.071 Base-Backbone interact. energy: -0.533 local terms energy: -218.124929 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -50.430 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: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -540.058268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.058268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.058268 (E_RNA) where: Base-Base interactions energy: -354.157 where: short stacking energy: -179.293 Base-Backbone interact. energy: -0.288 local terms energy: -185.613229 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -425.869674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.869674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.869674 (E_RNA) where: Base-Base interactions energy: -262.119 where: short stacking energy: -135.092 Base-Backbone interact. energy: -0.536 local terms energy: -163.215058 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -27.247 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -316.356420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.356420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.356420 (E_RNA) where: Base-Base interactions energy: -167.873 where: short stacking energy: -88.554 Base-Backbone interact. energy: -1.331 local terms energy: -147.152811 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: 6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -225.061950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.061950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.061950 (E_RNA) where: Base-Base interactions energy: -79.402 where: short stacking energy: -54.247 Base-Backbone interact. energy: 2.837 local terms energy: -148.497268 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: 5.051 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: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -912.207034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.207034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.207034 (E_RNA) where: Base-Base interactions energy: -622.550 where: short stacking energy: -255.667 Base-Backbone interact. energy: 2.765 local terms energy: -292.421763 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -78.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -877.889497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.889497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.889497 (E_RNA) where: Base-Base interactions energy: -588.080 where: short stacking energy: -248.040 Base-Backbone interact. energy: -0.742 local terms energy: -289.067483 where: bonds (distance) C4'-P energy: -61.543 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -41.921 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: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -790.700705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.700705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.700705 (E_RNA) where: Base-Base interactions energy: -555.326 where: short stacking energy: -249.264 Base-Backbone interact. energy: -1.055 local terms energy: -234.320023 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -62.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -768.703087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.703087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.703087 (E_RNA) where: Base-Base interactions energy: -515.644 where: short stacking energy: -210.922 Base-Backbone interact. energy: -1.518 local terms energy: -251.540616 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -60.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -696.961375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.961375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.961375 (E_RNA) where: Base-Base interactions energy: -446.574 where: short stacking energy: -217.553 Base-Backbone interact. energy: -0.848 local terms energy: -249.538880 where: bonds (distance) C4'-P energy: -49.958 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -60.594 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -612.393901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.393901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.393901 (E_RNA) where: Base-Base interactions energy: -398.747 where: short stacking energy: -157.612 Base-Backbone interact. energy: -1.282 local terms energy: -212.365330 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -518.710676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.710676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.710676 (E_RNA) where: Base-Base interactions energy: -326.861 where: short stacking energy: -133.095 Base-Backbone interact. energy: -0.726 local terms energy: -191.124535 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -412.219575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.219575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.219575 (E_RNA) where: Base-Base interactions energy: -240.911 where: short stacking energy: -112.946 Base-Backbone interact. energy: -1.088 local terms energy: -170.220905 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -316.755023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.755023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.755023 (E_RNA) where: Base-Base interactions energy: -148.426 where: short stacking energy: -91.282 Base-Backbone interact. energy: -1.745 local terms energy: -166.583810 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -243.331125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.331125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.331125 (E_RNA) where: Base-Base interactions energy: -84.804 where: short stacking energy: -63.580 Base-Backbone interact. energy: -1.046 local terms energy: -157.480964 where: bonds (distance) C4'-P energy: -49.252 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: 3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -891.217653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.217653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.217653 (E_RNA) where: Base-Base interactions energy: -606.465 where: short stacking energy: -238.035 Base-Backbone interact. energy: -0.745 local terms energy: -284.007617 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -70.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -862.260663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.260663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.260663 (E_RNA) where: Base-Base interactions energy: -585.822 where: short stacking energy: -252.535 Base-Backbone interact. energy: 2.108 local terms energy: -278.546596 where: bonds (distance) C4'-P energy: -50.525 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -61.579 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -75.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -766.381634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.381634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.381634 (E_RNA) where: Base-Base interactions energy: -523.393 where: short stacking energy: -213.230 Base-Backbone interact. energy: -1.159 local terms energy: -241.829889 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -37.658 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -59.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -761.712862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.712862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.712862 (E_RNA) where: Base-Base interactions energy: -514.229 where: short stacking energy: -207.449 Base-Backbone interact. energy: -0.045 local terms energy: -247.438919 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -721.305048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.305048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.305048 (E_RNA) where: Base-Base interactions energy: -489.891 where: short stacking energy: -218.276 Base-Backbone interact. energy: -0.697 local terms energy: -230.716632 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -52.113 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -607.468234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.468234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.468234 (E_RNA) where: Base-Base interactions energy: -389.495 where: short stacking energy: -183.044 Base-Backbone interact. energy: -1.522 local terms energy: -216.451064 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -526.225562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.225562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.225562 (E_RNA) where: Base-Base interactions energy: -326.599 where: short stacking energy: -171.672 Base-Backbone interact. energy: -1.371 local terms energy: -198.254782 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -408.902665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.902665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.902665 (E_RNA) where: Base-Base interactions energy: -238.899 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.555 local terms energy: -169.449107 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -8.945 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: 83 Temperature: 1.300000 Total energy: -344.428520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.428520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.428520 (E_RNA) where: Base-Base interactions energy: -168.616 where: short stacking energy: -93.504 Base-Backbone interact. energy: -0.188 local terms energy: -175.625103 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -234.308204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.308204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.308204 (E_RNA) where: Base-Base interactions energy: -98.612 where: short stacking energy: -67.584 Base-Backbone interact. energy: -1.782 local terms energy: -133.914281 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: 8.353 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: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -904.083203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.083203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.083203 (E_RNA) where: Base-Base interactions energy: -615.643 where: short stacking energy: -255.187 Base-Backbone interact. energy: 0.996 local terms energy: -289.435936 where: bonds (distance) C4'-P energy: -57.611 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -57.172 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -77.467 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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -874.919608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.919608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.919608 (E_RNA) where: Base-Base interactions energy: -592.523 where: short stacking energy: -246.825 Base-Backbone interact. energy: 0.014 local terms energy: -282.410552 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -57.116 flat angles C4'-P-C4' energy: -60.526 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -73.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -761.080331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.080331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.080331 (E_RNA) where: Base-Base interactions energy: -513.215 where: short stacking energy: -209.063 Base-Backbone interact. energy: -2.123 local terms energy: -245.741918 where: bonds (distance) C4'-P energy: -58.898 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -54.296 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -767.775751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.775751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.775751 (E_RNA) where: Base-Base interactions energy: -523.229 where: short stacking energy: -221.516 Base-Backbone interact. energy: 0.052 local terms energy: -244.598967 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -69.569 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -737.022950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.022950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.022950 (E_RNA) where: Base-Base interactions energy: -480.923 where: short stacking energy: -234.629 Base-Backbone interact. energy: 0.442 local terms energy: -256.541695 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -68.896 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -616.767322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.767322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.767322 (E_RNA) where: Base-Base interactions energy: -407.204 where: short stacking energy: -171.840 Base-Backbone interact. energy: 0.004 local terms energy: -209.567630 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -41.528 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: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -527.740414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.740414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.740414 (E_RNA) where: Base-Base interactions energy: -316.899 where: short stacking energy: -147.698 Base-Backbone interact. energy: -1.841 local terms energy: -208.999931 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -36.385 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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -410.593077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.593077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.593077 (E_RNA) where: Base-Base interactions energy: -252.595 where: short stacking energy: -113.544 Base-Backbone interact. energy: 1.601 local terms energy: -159.599084 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -9.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -340.356845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.356845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.356845 (E_RNA) where: Base-Base interactions energy: -162.317 where: short stacking energy: -106.681 Base-Backbone interact. energy: -1.652 local terms energy: -176.388536 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -219.491163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.491163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.491163 (E_RNA) where: Base-Base interactions energy: -73.236 where: short stacking energy: -72.357 Base-Backbone interact. energy: 0.794 local terms energy: -147.048969 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -55.991 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: 9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -862.643746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.643746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.643746 (E_RNA) where: Base-Base interactions energy: -592.897 where: short stacking energy: -239.475 Base-Backbone interact. energy: -0.670 local terms energy: -269.076145 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -70.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -839.148316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.148316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.148316 (E_RNA) where: Base-Base interactions energy: -578.902 where: short stacking energy: -249.153 Base-Backbone interact. energy: 1.282 local terms energy: -261.528341 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -60.843 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -71.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -763.314024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.314024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.314024 (E_RNA) where: Base-Base interactions energy: -523.054 where: short stacking energy: -207.340 Base-Backbone interact. energy: -1.532 local terms energy: -238.727815 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -764.301089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.301089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.301089 (E_RNA) where: Base-Base interactions energy: -510.901 where: short stacking energy: -241.416 Base-Backbone interact. energy: 1.475 local terms energy: -254.874983 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -53.305 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -700.255753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.255753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.255753 (E_RNA) where: Base-Base interactions energy: -469.074 where: short stacking energy: -202.613 Base-Backbone interact. energy: -0.734 local terms energy: -230.448191 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -53.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -611.101308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.101308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.101308 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -179.191 Base-Backbone interact. energy: 1.314 local terms energy: -217.343309 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -36.028 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: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -499.972722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.972722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.972722 (E_RNA) where: Base-Base interactions energy: -296.324 where: short stacking energy: -135.260 Base-Backbone interact. energy: -1.061 local terms energy: -202.588356 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -410.691896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.691896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.691896 (E_RNA) where: Base-Base interactions energy: -252.729 where: short stacking energy: -114.450 Base-Backbone interact. energy: -1.146 local terms energy: -156.816225 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -303.519612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.519612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.519612 (E_RNA) where: Base-Base interactions energy: -154.699 where: short stacking energy: -86.751 Base-Backbone interact. energy: 2.686 local terms energy: -151.507128 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: 6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -226.779831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.779831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.779831 (E_RNA) where: Base-Base interactions energy: -80.396 where: short stacking energy: -54.346 Base-Backbone interact. energy: 0.058 local terms energy: -146.441789 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: 12.003 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: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -877.939564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.939564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.939564 (E_RNA) where: Base-Base interactions energy: -608.406 where: short stacking energy: -261.314 Base-Backbone interact. energy: 0.254 local terms energy: -269.787465 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -53.452 flat angles P-C4'-P energy: -43.584 tors. eta vs tors. theta energy: -73.295 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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -851.058206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.058206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.058206 (E_RNA) where: Base-Base interactions energy: -576.383 where: short stacking energy: -251.751 Base-Backbone interact. energy: -0.791 local terms energy: -273.883826 where: bonds (distance) C4'-P energy: -58.573 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -33.815 tors. eta vs tors. theta energy: -74.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -763.115143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.115143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.115143 (E_RNA) where: Base-Base interactions energy: -505.739 where: short stacking energy: -228.906 Base-Backbone interact. energy: -1.400 local terms energy: -255.976852 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -57.683 flat angles P-C4'-P energy: -35.426 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: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -748.813237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.813237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.813237 (E_RNA) where: Base-Base interactions energy: -501.350 where: short stacking energy: -222.503 Base-Backbone interact. energy: -2.364 local terms energy: -245.099135 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -698.187424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.187424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.187424 (E_RNA) where: Base-Base interactions energy: -478.944 where: short stacking energy: -201.186 Base-Backbone interact. energy: -0.743 local terms energy: -218.500459 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -54.980 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -574.748098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.748098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.748098 (E_RNA) where: Base-Base interactions energy: -367.649 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.758 local terms energy: -206.340995 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -475.970713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.970713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.970713 (E_RNA) where: Base-Base interactions energy: -295.836 where: short stacking energy: -132.327 Base-Backbone interact. energy: -1.410 local terms energy: -178.724683 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -375.393216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.393216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.393216 (E_RNA) where: Base-Base interactions energy: -199.876 where: short stacking energy: -111.518 Base-Backbone interact. energy: -1.967 local terms energy: -173.549969 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -52.928 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -24.619 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -299.324934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.324934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.324934 (E_RNA) where: Base-Base interactions energy: -143.792 where: short stacking energy: -95.367 Base-Backbone interact. energy: -0.816 local terms energy: -154.716852 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -22.352 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -217.021535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.021535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.021535 (E_RNA) where: Base-Base interactions energy: -69.846 where: short stacking energy: -43.935 Base-Backbone interact. energy: -0.119 local terms energy: -147.056494 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: 16.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -898.136237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.136237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.136237 (E_RNA) where: Base-Base interactions energy: -623.756 where: short stacking energy: -251.200 Base-Backbone interact. energy: -0.558 local terms energy: -273.821956 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -73.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -862.597542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.597542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.597542 (E_RNA) where: Base-Base interactions energy: -595.205 where: short stacking energy: -259.563 Base-Backbone interact. energy: -0.493 local terms energy: -266.899798 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -71.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -779.267032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.267032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.267032 (E_RNA) where: Base-Base interactions energy: -506.869 where: short stacking energy: -227.643 Base-Backbone interact. energy: -0.157 local terms energy: -272.241449 where: bonds (distance) C4'-P energy: -55.743 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -67.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -735.743136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.743136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.743136 (E_RNA) where: Base-Base interactions energy: -488.628 where: short stacking energy: -217.554 Base-Backbone interact. energy: -0.566 local terms energy: -246.549008 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -58.337 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -734.203044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.203044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.203044 (E_RNA) where: Base-Base interactions energy: -486.439 where: short stacking energy: -218.522 Base-Backbone interact. energy: -0.917 local terms energy: -246.847269 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -55.169 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -63.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -577.157036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.157036 (E_RNA) where: Base-Base interactions energy: -377.523 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.722 local terms energy: -198.912473 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -548.605979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.605979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.605979 (E_RNA) where: Base-Base interactions energy: -360.766 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.623 local terms energy: -187.216796 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -26.115 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: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -339.390548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.390548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.390548 (E_RNA) where: Base-Base interactions energy: -178.982 where: short stacking energy: -113.335 Base-Backbone interact. energy: 0.141 local terms energy: -160.549862 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -315.095740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.095740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.095740 (E_RNA) where: Base-Base interactions energy: -169.028 where: short stacking energy: -86.529 Base-Backbone interact. energy: -1.393 local terms energy: -144.674286 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -32.191 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: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -213.019767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.019767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.019767 (E_RNA) where: Base-Base interactions energy: -70.483 where: short stacking energy: -56.614 Base-Backbone interact. energy: -0.862 local terms energy: -141.675176 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: 0.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -885.324574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.324574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.324574 (E_RNA) where: Base-Base interactions energy: -617.274 where: short stacking energy: -249.258 Base-Backbone interact. energy: 0.516 local terms energy: -268.566598 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -76.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -857.692639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.692639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.692639 (E_RNA) where: Base-Base interactions energy: -591.524 where: short stacking energy: -256.025 Base-Backbone interact. energy: 0.591 local terms energy: -266.759979 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -73.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -723.783993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.783993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.783993 (E_RNA) where: Base-Base interactions energy: -476.540 where: short stacking energy: -211.275 Base-Backbone interact. energy: -2.054 local terms energy: -245.189620 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -38.000 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: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -745.946075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.946075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.946075 (E_RNA) where: Base-Base interactions energy: -476.164 where: short stacking energy: -204.371 Base-Backbone interact. energy: -1.179 local terms energy: -268.602575 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -55.039 flat angles P-C4'-P energy: -41.655 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: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -725.414241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.414241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.414241 (E_RNA) where: Base-Base interactions energy: -505.802 where: short stacking energy: -213.808 Base-Backbone interact. energy: 1.101 local terms energy: -220.712818 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -67.557 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -566.264740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.264740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.264740 (E_RNA) where: Base-Base interactions energy: -363.837 where: short stacking energy: -185.864 Base-Backbone interact. energy: -0.879 local terms energy: -201.548107 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -50.606 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -541.004263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.004263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.004263 (E_RNA) where: Base-Base interactions energy: -331.294 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.485 local terms energy: -209.224499 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -38.803 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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -370.032508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.032508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.032508 (E_RNA) where: Base-Base interactions energy: -184.854 where: short stacking energy: -111.027 Base-Backbone interact. energy: 0.532 local terms energy: -185.710701 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -14.026 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: 88 Temperature: 1.300000 Total energy: -354.495154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.495154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.495154 (E_RNA) where: Base-Base interactions energy: -196.830 where: short stacking energy: -93.423 Base-Backbone interact. energy: -1.280 local terms energy: -156.385350 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: 4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -239.067101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.067101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.067101 (E_RNA) where: Base-Base interactions energy: -106.169 where: short stacking energy: -72.574 Base-Backbone interact. energy: -0.893 local terms energy: -132.004805 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: 12.027 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: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -888.696258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.696258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.696258 (E_RNA) where: Base-Base interactions energy: -621.268 where: short stacking energy: -241.544 Base-Backbone interact. energy: 2.628 local terms energy: -270.056678 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -55.944 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -71.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -862.357585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.357585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.357585 (E_RNA) where: Base-Base interactions energy: -600.629 where: short stacking energy: -261.588 Base-Backbone interact. energy: -0.639 local terms energy: -261.089963 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -36.134 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: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -757.317525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.317525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.317525 (E_RNA) where: Base-Base interactions energy: -509.351 where: short stacking energy: -247.651 Base-Backbone interact. energy: -0.659 local terms energy: -247.308189 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -62.129 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: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -746.595979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.595979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.595979 (E_RNA) where: Base-Base interactions energy: -495.868 where: short stacking energy: -212.254 Base-Backbone interact. energy: -0.516 local terms energy: -250.211901 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -52.900 flat angles C4'-P-C4' energy: -58.324 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -59.013 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: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -705.744223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.744223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.744223 (E_RNA) where: Base-Base interactions energy: -460.395 where: short stacking energy: -195.539 Base-Backbone interact. energy: -2.752 local terms energy: -242.597579 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -65.657 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: 89 Temperature: 1.150000 Total energy: -523.504512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.504512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.504512 (E_RNA) where: Base-Base interactions energy: -339.628 where: short stacking energy: -154.698 Base-Backbone interact. energy: 2.363 local terms energy: -186.239910 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -548.979149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.979149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.979149 (E_RNA) where: Base-Base interactions energy: -328.018 where: short stacking energy: -144.659 Base-Backbone interact. energy: 0.876 local terms energy: -221.837632 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -393.216662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.216662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.216662 (E_RNA) where: Base-Base interactions energy: -240.655 where: short stacking energy: -118.424 Base-Backbone interact. energy: -1.434 local terms energy: -151.128351 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -9.280 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: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -320.036147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.036147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.036147 (E_RNA) where: Base-Base interactions energy: -164.710 where: short stacking energy: -87.461 Base-Backbone interact. energy: -0.797 local terms energy: -154.528474 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -217.839792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.839792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.839792 (E_RNA) where: Base-Base interactions energy: -79.187 where: short stacking energy: -74.002 Base-Backbone interact. energy: -0.707 local terms energy: -137.945395 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -41.188 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: 4.355 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -879.586715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.586715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.586715 (E_RNA) where: Base-Base interactions energy: -602.285 where: short stacking energy: -262.025 Base-Backbone interact. energy: 0.234 local terms energy: -277.535646 where: bonds (distance) C4'-P energy: -50.891 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -57.496 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -79.145 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: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -852.861213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.861213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.861213 (E_RNA) where: Base-Base interactions energy: -594.188 where: short stacking energy: -232.987 Base-Backbone interact. energy: -0.093 local terms energy: -258.579969 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -56.785 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -67.641 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: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -758.693980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.693980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.693980 (E_RNA) where: Base-Base interactions energy: -503.164 where: short stacking energy: -242.245 Base-Backbone interact. energy: -0.903 local terms energy: -254.627395 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -59.786 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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -752.964504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.964504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.964504 (E_RNA) where: Base-Base interactions energy: -487.903 where: short stacking energy: -220.558 Base-Backbone interact. energy: -1.917 local terms energy: -263.144079 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -710.101228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.101228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.101228 (E_RNA) where: Base-Base interactions energy: -465.392 where: short stacking energy: -203.457 Base-Backbone interact. energy: -0.703 local terms energy: -244.006027 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -58.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -573.658676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.658676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.658676 (E_RNA) where: Base-Base interactions energy: -358.403 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.935 local terms energy: -214.320621 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -516.377481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.377481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.377481 (E_RNA) where: Base-Base interactions energy: -329.861 where: short stacking energy: -123.785 Base-Backbone interact. energy: -2.501 local terms energy: -184.015842 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -406.669015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.669015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.669015 (E_RNA) where: Base-Base interactions energy: -226.858 where: short stacking energy: -110.083 Base-Backbone interact. energy: -1.210 local terms energy: -178.601274 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -369.213830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.213830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.213830 (E_RNA) where: Base-Base interactions energy: -199.510 where: short stacking energy: -110.069 Base-Backbone interact. energy: 4.561 local terms energy: -174.264544 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -42.512 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -14.242 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: 90 Temperature: 1.350000 Total energy: -223.829182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.829182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.829182 (E_RNA) where: Base-Base interactions energy: -93.726 where: short stacking energy: -75.656 Base-Backbone interact. energy: -0.831 local terms energy: -129.272038 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: 3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -878.153922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.153922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.153922 (E_RNA) where: Base-Base interactions energy: -603.934 where: short stacking energy: -253.645 Base-Backbone interact. energy: -0.540 local terms energy: -273.679060 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -56.762 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -72.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -865.977747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.977747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.977747 (E_RNA) where: Base-Base interactions energy: -617.355 where: short stacking energy: -250.604 Base-Backbone interact. energy: -1.166 local terms energy: -247.456506 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -78.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -746.459581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.459581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.459581 (E_RNA) where: Base-Base interactions energy: -497.962 where: short stacking energy: -232.367 Base-Backbone interact. energy: 0.757 local terms energy: -249.254670 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -60.127 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -61.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -732.845291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.845291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.845291 (E_RNA) where: Base-Base interactions energy: -497.963 where: short stacking energy: -214.536 Base-Backbone interact. energy: -0.823 local terms energy: -234.059412 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -66.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -722.520945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.520945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.520945 (E_RNA) where: Base-Base interactions energy: -466.746 where: short stacking energy: -206.205 Base-Backbone interact. energy: 0.078 local terms energy: -255.853226 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -67.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -585.195610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.195610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195610 (E_RNA) where: Base-Base interactions energy: -375.183 where: short stacking energy: -163.959 Base-Backbone interact. energy: -0.543 local terms energy: -209.469493 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -486.879464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.879464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.879464 (E_RNA) where: Base-Base interactions energy: -311.970 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.935 local terms energy: -173.974893 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -396.554550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.554550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.554550 (E_RNA) where: Base-Base interactions energy: -216.081 where: short stacking energy: -115.580 Base-Backbone interact. energy: -0.394 local terms energy: -180.080367 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -339.106022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.106022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.106022 (E_RNA) where: Base-Base interactions energy: -181.941 where: short stacking energy: -89.904 Base-Backbone interact. energy: 4.221 local terms energy: -161.386761 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -247.860231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.860231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.860231 (E_RNA) where: Base-Base interactions energy: -92.979 where: short stacking energy: -59.984 Base-Backbone interact. energy: -1.117 local terms energy: -153.763439 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: 7.703 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: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -866.264472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.264472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.264472 (E_RNA) where: Base-Base interactions energy: -609.311 where: short stacking energy: -247.399 Base-Backbone interact. energy: 1.226 local terms energy: -258.178975 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -55.287 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -66.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -863.958127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.958127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.958127 (E_RNA) where: Base-Base interactions energy: -583.296 where: short stacking energy: -251.228 Base-Backbone interact. energy: 0.842 local terms energy: -281.504007 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -76.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -757.371870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.371870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.371870 (E_RNA) where: Base-Base interactions energy: -499.894 where: short stacking energy: -229.400 Base-Backbone interact. energy: -1.669 local terms energy: -255.808516 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -50.969 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -65.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -719.170938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.170938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.170938 (E_RNA) where: Base-Base interactions energy: -472.728 where: short stacking energy: -215.351 Base-Backbone interact. energy: -0.865 local terms energy: -245.577973 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -63.846 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -768.448181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.448181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.448181 (E_RNA) where: Base-Base interactions energy: -503.416 where: short stacking energy: -241.683 Base-Backbone interact. energy: -0.637 local terms energy: -264.395772 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -45.735 tors. eta vs tors. theta energy: -67.449 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -613.527145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.527145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.527145 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -183.775 Base-Backbone interact. energy: 0.762 local terms energy: -221.532372 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -487.936322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.936322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.936322 (E_RNA) where: Base-Base interactions energy: -311.683 where: short stacking energy: -130.348 Base-Backbone interact. energy: -1.524 local terms energy: -174.729239 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -17.855 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: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -456.190125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.190125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.190125 (E_RNA) where: Base-Base interactions energy: -268.082 where: short stacking energy: -120.553 Base-Backbone interact. energy: -0.412 local terms energy: -187.696239 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -43.759 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -19.824 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: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -337.418803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.418803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.418803 (E_RNA) where: Base-Base interactions energy: -174.395 where: short stacking energy: -98.905 Base-Backbone interact. energy: -0.268 local terms energy: -162.755762 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -50.923 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -9.799 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: 92 Temperature: 1.350000 Total energy: -230.909411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.909411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.909411 (E_RNA) where: Base-Base interactions energy: -88.772 where: short stacking energy: -77.704 Base-Backbone interact. energy: -0.260 local terms energy: -141.877597 where: bonds (distance) C4'-P energy: -34.271 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -874.133744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.133744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.133744 (E_RNA) where: Base-Base interactions energy: -589.630 where: short stacking energy: -248.352 Base-Backbone interact. energy: -1.013 local terms energy: -283.490477 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -68.020 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: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -857.088747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.088747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.088747 (E_RNA) where: Base-Base interactions energy: -585.423 where: short stacking energy: -258.210 Base-Backbone interact. energy: 1.277 local terms energy: -272.942826 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -59.370 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -75.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -762.132241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.132241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.132241 (E_RNA) where: Base-Base interactions energy: -499.842 where: short stacking energy: -232.280 Base-Backbone interact. energy: -0.385 local terms energy: -261.905014 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -63.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -781.011294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.011294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.011294 (E_RNA) where: Base-Base interactions energy: -513.396 where: short stacking energy: -230.062 Base-Backbone interact. energy: -1.258 local terms energy: -266.357189 where: bonds (distance) C4'-P energy: -52.675 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -69.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -685.707801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.707801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.707801 (E_RNA) where: Base-Base interactions energy: -460.520 where: short stacking energy: -199.876 Base-Backbone interact. energy: 0.224 local terms energy: -225.411734 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -20.055 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: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -598.290494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.290494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.290494 (E_RNA) where: Base-Base interactions energy: -374.308 where: short stacking energy: -179.007 Base-Backbone interact. energy: -0.461 local terms energy: -223.521521 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -34.400 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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -432.645388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.645388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.645388 (E_RNA) where: Base-Base interactions energy: -242.629 where: short stacking energy: -110.995 Base-Backbone interact. energy: -0.073 local terms energy: -189.943302 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -51.965 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -471.195463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.195463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.195463 (E_RNA) where: Base-Base interactions energy: -290.398 where: short stacking energy: -140.394 Base-Backbone interact. energy: 0.122 local terms energy: -180.919888 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -28.307 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: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -345.071925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.071925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.071925 (E_RNA) where: Base-Base interactions energy: -169.060 where: short stacking energy: -99.963 Base-Backbone interact. energy: -0.574 local terms energy: -175.437648 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -222.197947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.197947 (E_RNA) where: Base-Base interactions energy: -80.609 where: short stacking energy: -65.300 Base-Backbone interact. energy: -3.021 local terms energy: -138.567847 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: 4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -894.817513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.817513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.817513 (E_RNA) where: Base-Base interactions energy: -626.941 where: short stacking energy: -271.462 Base-Backbone interact. energy: -0.123 local terms energy: -267.754312 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -69.287 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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -857.772668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.772668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.772668 (E_RNA) where: Base-Base interactions energy: -590.748 where: short stacking energy: -240.250 Base-Backbone interact. energy: 1.292 local terms energy: -268.316251 where: bonds (distance) C4'-P energy: -50.537 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -76.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -706.927976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.927976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.927976 (E_RNA) where: Base-Base interactions energy: -460.199 where: short stacking energy: -208.359 Base-Backbone interact. energy: -0.900 local terms energy: -245.829168 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -724.968868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.968868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.968868 (E_RNA) where: Base-Base interactions energy: -476.478 where: short stacking energy: -211.879 Base-Backbone interact. energy: -1.050 local terms energy: -247.440705 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -54.798 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -669.171625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.171625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.171625 (E_RNA) where: Base-Base interactions energy: -433.681 where: short stacking energy: -199.191 Base-Backbone interact. energy: 0.916 local terms energy: -236.406456 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -536.582895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.582895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.582895 (E_RNA) where: Base-Base interactions energy: -341.373 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.670 local terms energy: -194.539733 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -482.127303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.127303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.127303 (E_RNA) where: Base-Base interactions energy: -281.271 where: short stacking energy: -142.340 Base-Backbone interact. energy: -1.938 local terms energy: -198.918494 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -53.766 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -428.301085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.301085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.301085 (E_RNA) where: Base-Base interactions energy: -236.456 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.071 local terms energy: -191.774842 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -319.259210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.259210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.259210 (E_RNA) where: Base-Base interactions energy: -149.952 where: short stacking energy: -78.446 Base-Backbone interact. energy: 2.088 local terms energy: -171.395485 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -55.554 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -230.499537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.499537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.499537 (E_RNA) where: Base-Base interactions energy: -89.648 where: short stacking energy: -74.348 Base-Backbone interact. energy: -2.636 local terms energy: -138.215972 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: 8.039 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: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -896.998290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.998290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.998290 (E_RNA) where: Base-Base interactions energy: -628.540 where: short stacking energy: -253.333 Base-Backbone interact. energy: -1.179 local terms energy: -267.279990 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -48.683 flat angles C4'-P-C4' energy: -56.924 flat angles P-C4'-P energy: -39.300 tors. eta vs tors. theta energy: -69.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -876.627460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.627460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.627460 (E_RNA) where: Base-Base interactions energy: -602.702 where: short stacking energy: -271.894 Base-Backbone interact. energy: -1.048 local terms energy: -272.877457 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -50.002 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -84.161 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -736.059202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.059202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.059202 (E_RNA) where: Base-Base interactions energy: -486.122 where: short stacking energy: -219.522 Base-Backbone interact. energy: -1.369 local terms energy: -248.568561 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -65.247 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -733.638068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.638068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.638068 (E_RNA) where: Base-Base interactions energy: -474.294 where: short stacking energy: -229.052 Base-Backbone interact. energy: -0.738 local terms energy: -258.606605 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -687.174442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.174442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.174442 (E_RNA) where: Base-Base interactions energy: -466.534 where: short stacking energy: -204.216 Base-Backbone interact. energy: -0.163 local terms energy: -220.477783 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -525.782308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.782308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.782308 (E_RNA) where: Base-Base interactions energy: -325.346 where: short stacking energy: -149.369 Base-Backbone interact. energy: -1.370 local terms energy: -199.066662 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -524.920617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.920617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.920617 (E_RNA) where: Base-Base interactions energy: -354.005 where: short stacking energy: -144.596 Base-Backbone interact. energy: 1.855 local terms energy: -172.770755 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -431.795065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.795065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.795065 (E_RNA) where: Base-Base interactions energy: -258.591 where: short stacking energy: -129.273 Base-Backbone interact. energy: -1.212 local terms energy: -171.991372 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -316.603028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.603028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.603028 (E_RNA) where: Base-Base interactions energy: -160.252 where: short stacking energy: -95.537 Base-Backbone interact. energy: 1.264 local terms energy: -157.614612 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -8.202 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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -238.160997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.160997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.160997 (E_RNA) where: Base-Base interactions energy: -104.126 where: short stacking energy: -74.440 Base-Backbone interact. energy: 2.750 local terms energy: -136.785315 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -893.780331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.780331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.780331 (E_RNA) where: Base-Base interactions energy: -631.453 where: short stacking energy: -243.381 Base-Backbone interact. energy: 1.282 local terms energy: -263.609202 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -71.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -873.188747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.188747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.188747 (E_RNA) where: Base-Base interactions energy: -600.696 where: short stacking energy: -261.315 Base-Backbone interact. energy: 0.149 local terms energy: -272.642528 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -62.229 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -81.697 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -796.602769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.602769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.602769 (E_RNA) where: Base-Base interactions energy: -529.629 where: short stacking energy: -250.835 Base-Backbone interact. energy: -0.379 local terms energy: -266.594545 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -58.943 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -73.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -725.815765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.815765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.815765 (E_RNA) where: Base-Base interactions energy: -482.896 where: short stacking energy: -223.093 Base-Backbone interact. energy: -0.734 local terms energy: -242.186016 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -61.765 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: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -701.477249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.477249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.477249 (E_RNA) where: Base-Base interactions energy: -456.318 where: short stacking energy: -205.496 Base-Backbone interact. energy: 3.307 local terms energy: -248.466258 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -57.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -496.441719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.441719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.441719 (E_RNA) where: Base-Base interactions energy: -296.992 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.219 local terms energy: -199.230468 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -41.973 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -488.847132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.847132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.847132 (E_RNA) where: Base-Base interactions energy: -293.893 where: short stacking energy: -138.743 Base-Backbone interact. energy: 0.067 local terms energy: -195.021041 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -399.584817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.584817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.584817 (E_RNA) where: Base-Base interactions energy: -242.882 where: short stacking energy: -118.197 Base-Backbone interact. energy: -0.287 local terms energy: -156.415139 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -43.798 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -4.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -331.264696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.264696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.264696 (E_RNA) where: Base-Base interactions energy: -170.710 where: short stacking energy: -104.404 Base-Backbone interact. energy: -1.042 local terms energy: -159.512341 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -235.507507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.507507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.507507 (E_RNA) where: Base-Base interactions energy: -70.320 where: short stacking energy: -62.247 Base-Backbone interact. energy: -1.301 local terms energy: -163.886090 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: 7.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -889.383841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.383841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.383841 (E_RNA) where: Base-Base interactions energy: -613.135 where: short stacking energy: -237.071 Base-Backbone interact. energy: -1.505 local terms energy: -274.744257 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -59.561 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -71.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -875.609958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.609958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.609958 (E_RNA) where: Base-Base interactions energy: -601.530 where: short stacking energy: -256.095 Base-Backbone interact. energy: -0.765 local terms energy: -273.314959 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -80.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -771.335955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.335955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.335955 (E_RNA) where: Base-Base interactions energy: -512.637 where: short stacking energy: -248.026 Base-Backbone interact. energy: -1.808 local terms energy: -256.890685 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -72.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -702.429173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.429173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.429173 (E_RNA) where: Base-Base interactions energy: -449.025 where: short stacking energy: -209.906 Base-Backbone interact. energy: 1.713 local terms energy: -255.116500 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -43.873 tors. eta vs tors. theta energy: -57.241 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -670.482601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.482601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.482601 (E_RNA) where: Base-Base interactions energy: -438.678 where: short stacking energy: -208.352 Base-Backbone interact. energy: -1.601 local terms energy: -230.204428 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -54.649 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -52.295 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: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -576.558549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.558549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.558549 (E_RNA) where: Base-Base interactions energy: -347.831 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.417 local terms energy: -228.311144 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -42.761 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: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -519.816449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.816449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.816449 (E_RNA) where: Base-Base interactions energy: -325.783 where: short stacking energy: -140.881 Base-Backbone interact. energy: -0.193 local terms energy: -193.840280 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -28.975 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: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -383.980040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.980040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.980040 (E_RNA) where: Base-Base interactions energy: -211.701 where: short stacking energy: -97.759 Base-Backbone interact. energy: -1.114 local terms energy: -171.164504 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -300.026379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.026379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.026379 (E_RNA) where: Base-Base interactions energy: -147.743 where: short stacking energy: -92.641 Base-Backbone interact. energy: -1.660 local terms energy: -150.623636 where: bonds (distance) C4'-P energy: -47.428 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -248.066888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.066888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.066888 (E_RNA) where: Base-Base interactions energy: -84.720 where: short stacking energy: -72.865 Base-Backbone interact. energy: -0.504 local terms energy: -162.842914 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -896.743063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.743063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.743063 (E_RNA) where: Base-Base interactions energy: -633.673 where: short stacking energy: -258.550 Base-Backbone interact. energy: 0.415 local terms energy: -263.484753 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -28.065 tors. eta vs tors. theta energy: -77.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -883.437172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.437172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.437172 (E_RNA) where: Base-Base interactions energy: -599.769 where: short stacking energy: -266.693 Base-Backbone interact. energy: -0.704 local terms energy: -282.964414 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -80.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -719.597521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.597521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.597521 (E_RNA) where: Base-Base interactions energy: -468.894 where: short stacking energy: -205.662 Base-Backbone interact. energy: -2.183 local terms energy: -248.520961 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -53.133 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -56.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -726.185479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.185479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.185479 (E_RNA) where: Base-Base interactions energy: -486.549 where: short stacking energy: -218.404 Base-Backbone interact. energy: -0.278 local terms energy: -239.358613 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -684.515996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.515996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.515996 (E_RNA) where: Base-Base interactions energy: -446.942 where: short stacking energy: -201.348 Base-Backbone interact. energy: -1.862 local terms energy: -235.711672 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -48.451 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -530.392717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.392717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.392717 (E_RNA) where: Base-Base interactions energy: -302.972 where: short stacking energy: -161.852 Base-Backbone interact. energy: -1.637 local terms energy: -225.783158 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -53.257 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -34.500 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: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -527.959156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.959156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.959156 (E_RNA) where: Base-Base interactions energy: -348.261 where: short stacking energy: -143.738 Base-Backbone interact. energy: 0.104 local terms energy: -179.802143 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -400.425170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.425170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.425170 (E_RNA) where: Base-Base interactions energy: -229.881 where: short stacking energy: -96.596 Base-Backbone interact. energy: 1.667 local terms energy: -172.211251 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -11.383 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: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -322.024771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.024771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.024771 (E_RNA) where: Base-Base interactions energy: -152.506 where: short stacking energy: -91.264 Base-Backbone interact. energy: 0.495 local terms energy: -170.013313 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -52.724 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -225.529320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.529320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.529320 (E_RNA) where: Base-Base interactions energy: -73.369 where: short stacking energy: -65.892 Base-Backbone interact. energy: 0.623 local terms energy: -152.782604 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: 5.634 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: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -880.427663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.427663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.427663 (E_RNA) where: Base-Base interactions energy: -625.821 where: short stacking energy: -263.204 Base-Backbone interact. energy: -1.765 local terms energy: -252.842306 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -71.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -866.850506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.850506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.850506 (E_RNA) where: Base-Base interactions energy: -592.077 where: short stacking energy: -260.326 Base-Backbone interact. energy: -1.050 local terms energy: -273.723075 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -83.133 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: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -755.962324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.962324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.962324 (E_RNA) where: Base-Base interactions energy: -497.342 where: short stacking energy: -214.575 Base-Backbone interact. energy: -1.347 local terms energy: -257.273008 where: bonds (distance) C4'-P energy: -54.851 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -770.068995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.068995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.068995 (E_RNA) where: Base-Base interactions energy: -504.911 where: short stacking energy: -213.323 Base-Backbone interact. energy: -0.875 local terms energy: -264.282312 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -53.730 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -69.280 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -682.524897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.524897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.524897 (E_RNA) where: Base-Base interactions energy: -445.719 where: short stacking energy: -212.099 Base-Backbone interact. energy: -1.828 local terms energy: -234.977798 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -54.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -524.934621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.934621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.934621 (E_RNA) where: Base-Base interactions energy: -322.038 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.833 local terms energy: -202.063310 where: bonds (distance) C4'-P energy: -47.481 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -517.170290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.170290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.170290 (E_RNA) where: Base-Base interactions energy: -325.875 where: short stacking energy: -153.186 Base-Backbone interact. energy: -1.452 local terms energy: -189.843537 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -461.358468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.358468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.358468 (E_RNA) where: Base-Base interactions energy: -282.724 where: short stacking energy: -127.225 Base-Backbone interact. energy: 0.162 local terms energy: -178.796773 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -345.414083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.414083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.414083 (E_RNA) where: Base-Base interactions energy: -178.202 where: short stacking energy: -107.989 Base-Backbone interact. energy: -0.282 local terms energy: -166.930514 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -229.986721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.986721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.986721 (E_RNA) where: Base-Base interactions energy: -90.234 where: short stacking energy: -84.580 Base-Backbone interact. energy: 3.326 local terms energy: -143.078883 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: 1.614 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: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -888.043963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.043963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.043963 (E_RNA) where: Base-Base interactions energy: -610.050 where: short stacking energy: -260.908 Base-Backbone interact. energy: -1.740 local terms energy: -276.254035 where: bonds (distance) C4'-P energy: -57.912 bonds (distance) P-C4' energy: -53.824 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -40.577 tors. eta vs tors. theta energy: -75.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -871.405699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.405699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.405699 (E_RNA) where: Base-Base interactions energy: -603.473 where: short stacking energy: -265.821 Base-Backbone interact. energy: -2.223 local terms energy: -265.709864 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -62.088 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -80.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -787.389655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.389655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.389655 (E_RNA) where: Base-Base interactions energy: -526.228 where: short stacking energy: -242.595 Base-Backbone interact. energy: -0.789 local terms energy: -260.372390 where: bonds (distance) C4'-P energy: -43.644 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -70.750 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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -724.946303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.946303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.946303 (E_RNA) where: Base-Base interactions energy: -486.818 where: short stacking energy: -211.560 Base-Backbone interact. energy: 0.401 local terms energy: -238.529062 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -58.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -689.616455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.616455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.616455 (E_RNA) where: Base-Base interactions energy: -452.537 where: short stacking energy: -206.489 Base-Backbone interact. energy: 3.184 local terms energy: -240.263818 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -510.325569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.325569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.325569 (E_RNA) where: Base-Base interactions energy: -296.143 where: short stacking energy: -140.188 Base-Backbone interact. energy: -1.118 local terms energy: -213.064442 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -499.151429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.151429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.151429 (E_RNA) where: Base-Base interactions energy: -323.350 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.775 local terms energy: -175.025565 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -458.157823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.157823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.157823 (E_RNA) where: Base-Base interactions energy: -288.805 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.064 local terms energy: -169.288698 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -15.206 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -232.419192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.419192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.419192 (E_RNA) where: Base-Base interactions energy: -82.875 where: short stacking energy: -59.604 Base-Backbone interact. energy: -0.117 local terms energy: -149.427104 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: 1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -321.489122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.489122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.489122 (E_RNA) where: Base-Base interactions energy: -160.824 where: short stacking energy: -96.133 Base-Backbone interact. energy: 2.780 local terms energy: -163.444943 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -9.150 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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -889.943078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.943078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.943078 (E_RNA) where: Base-Base interactions energy: -606.748 where: short stacking energy: -251.089 Base-Backbone interact. energy: -0.775 local terms energy: -282.420213 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -71.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -873.762059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.762059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.762059 (E_RNA) where: Base-Base interactions energy: -594.164 where: short stacking energy: -262.157 Base-Backbone interact. energy: -0.659 local terms energy: -278.938718 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -81.633 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: 101 Temperature: 1.000000 Total energy: -823.316719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.316719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.316719 (E_RNA) where: Base-Base interactions energy: -573.962 where: short stacking energy: -250.420 Base-Backbone interact. energy: 0.281 local terms energy: -249.635261 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -77.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -721.831613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.831613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.831613 (E_RNA) where: Base-Base interactions energy: -484.405 where: short stacking energy: -213.658 Base-Backbone interact. energy: -0.230 local terms energy: -237.195960 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -60.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -668.259490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.259490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.259490 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -198.766 Base-Backbone interact. energy: 0.192 local terms energy: -237.457236 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -51.101 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -559.018894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.018894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.018894 (E_RNA) where: Base-Base interactions energy: -347.481 where: short stacking energy: -159.019 Base-Backbone interact. energy: 0.018 local terms energy: -211.556739 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -483.317043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.317043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.317043 (E_RNA) where: Base-Base interactions energy: -290.812 where: short stacking energy: -144.035 Base-Backbone interact. energy: 9.477 local terms energy: -201.982014 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -55.523 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -21.525 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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -490.473542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.473542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.473542 (E_RNA) where: Base-Base interactions energy: -316.653 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.945 local terms energy: -172.875461 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -273.981128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.981128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.981128 (E_RNA) where: Base-Base interactions energy: -121.227 where: short stacking energy: -83.395 Base-Backbone interact. energy: 1.855 local terms energy: -154.609497 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -291.001110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.001110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.001110 (E_RNA) where: Base-Base interactions energy: -146.940 where: short stacking energy: -66.267 Base-Backbone interact. energy: -0.155 local terms energy: -143.906715 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -0.673 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: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -888.923927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.923927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.923927 (E_RNA) where: Base-Base interactions energy: -609.511 where: short stacking energy: -263.810 Base-Backbone interact. energy: 5.859 local terms energy: -285.271829 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -59.889 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -74.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -878.636135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.636135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.636135 (E_RNA) where: Base-Base interactions energy: -613.378 where: short stacking energy: -242.642 Base-Backbone interact. energy: -0.874 local terms energy: -264.384056 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -59.382 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -70.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -849.008243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.008243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.008243 (E_RNA) where: Base-Base interactions energy: -578.326 where: short stacking energy: -260.949 Base-Backbone interact. energy: 0.608 local terms energy: -271.290193 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -45.522 tors. eta vs tors. theta energy: -73.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -755.333347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.333347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.333347 (E_RNA) where: Base-Base interactions energy: -491.292 where: short stacking energy: -205.716 Base-Backbone interact. energy: -0.675 local terms energy: -263.366985 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -52.932 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -63.829 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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -643.368043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.368043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.368043 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -199.793 Base-Backbone interact. energy: 0.541 local terms energy: -238.470587 where: bonds (distance) C4'-P energy: -54.153 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -553.537089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.537089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.537089 (E_RNA) where: Base-Base interactions energy: -348.640 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.331 local terms energy: -204.565422 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -43.955 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -534.124432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.124432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.124432 (E_RNA) where: Base-Base interactions energy: -331.188 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.017 local terms energy: -202.919805 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -29.963 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: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -398.435195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.435195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.435195 (E_RNA) where: Base-Base interactions energy: -230.297 where: short stacking energy: -106.516 Base-Backbone interact. energy: 0.035 local terms energy: -168.173486 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -325.738841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.738841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.738841 (E_RNA) where: Base-Base interactions energy: -168.245 where: short stacking energy: -78.486 Base-Backbone interact. energy: -2.583 local terms energy: -154.910255 where: bonds (distance) C4'-P energy: -49.871 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -0.863 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: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -226.570580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.570580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.570580 (E_RNA) where: Base-Base interactions energy: -86.821 where: short stacking energy: -55.745 Base-Backbone interact. energy: -1.499 local terms energy: -138.250493 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: 3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -889.003269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.003269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.003269 (E_RNA) where: Base-Base interactions energy: -606.126 where: short stacking energy: -260.164 Base-Backbone interact. energy: 0.653 local terms energy: -283.529574 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -57.431 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -76.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -865.300280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.300280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.300280 (E_RNA) where: Base-Base interactions energy: -591.657 where: short stacking energy: -231.640 Base-Backbone interact. energy: -0.992 local terms energy: -272.651237 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -60.026 flat angles P-C4'-P energy: -41.704 tors. eta vs tors. theta energy: -70.519 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: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -856.316446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.316446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.316446 (E_RNA) where: Base-Base interactions energy: -582.363 where: short stacking energy: -249.679 Base-Backbone interact. energy: -0.112 local terms energy: -273.841091 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -76.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -727.322488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.322488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.322488 (E_RNA) where: Base-Base interactions energy: -487.492 where: short stacking energy: -198.140 Base-Backbone interact. energy: -2.022 local terms energy: -237.808436 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -38.949 tors. eta vs tors. theta energy: -53.866 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: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -671.832217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.832217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.832217 (E_RNA) where: Base-Base interactions energy: -431.662 where: short stacking energy: -220.235 Base-Backbone interact. energy: -0.168 local terms energy: -240.002284 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -56.546 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -564.556626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.556626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.556626 (E_RNA) where: Base-Base interactions energy: -360.164 where: short stacking energy: -166.323 Base-Backbone interact. energy: -1.016 local terms energy: -203.376247 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -503.972394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.972394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.972394 (E_RNA) where: Base-Base interactions energy: -303.887 where: short stacking energy: -163.334 Base-Backbone interact. energy: -1.326 local terms energy: -198.760175 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -42.712 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: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -403.360422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.360422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.360422 (E_RNA) where: Base-Base interactions energy: -230.094 where: short stacking energy: -112.944 Base-Backbone interact. energy: 0.340 local terms energy: -173.605660 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -21.193 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: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -331.102712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.102712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.102712 (E_RNA) where: Base-Base interactions energy: -170.884 where: short stacking energy: -101.710 Base-Backbone interact. energy: -1.044 local terms energy: -159.174498 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -251.616225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.616225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.616225 (E_RNA) where: Base-Base interactions energy: -110.753 where: short stacking energy: -67.860 Base-Backbone interact. energy: -1.262 local terms energy: -139.600879 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -3.543 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -874.548365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.548365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.548365 (E_RNA) where: Base-Base interactions energy: -598.838 where: short stacking energy: -246.007 Base-Backbone interact. energy: -2.493 local terms energy: -273.217241 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -55.711 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -76.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -857.467347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.467347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.467347 (E_RNA) where: Base-Base interactions energy: -588.593 where: short stacking energy: -239.137 Base-Backbone interact. energy: -0.470 local terms energy: -268.403617 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -66.979 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: 104 Temperature: 1.000000 Total energy: -847.140330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.140330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.140330 (E_RNA) where: Base-Base interactions energy: -581.691 where: short stacking energy: -255.789 Base-Backbone interact. energy: 0.166 local terms energy: -265.614875 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -36.967 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: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -737.844883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.844883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.844883 (E_RNA) where: Base-Base interactions energy: -494.917 where: short stacking energy: -207.109 Base-Backbone interact. energy: -0.752 local terms energy: -242.176366 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -58.519 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: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -665.943816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.943816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.943816 (E_RNA) where: Base-Base interactions energy: -417.558 where: short stacking energy: -191.256 Base-Backbone interact. energy: -0.336 local terms energy: -248.050013 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -53.166 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -533.750915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.750915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.750915 (E_RNA) where: Base-Base interactions energy: -328.298 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.295 local terms energy: -205.157391 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -516.998472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.998472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.998472 (E_RNA) where: Base-Base interactions energy: -316.024 where: short stacking energy: -152.129 Base-Backbone interact. energy: -1.127 local terms energy: -199.847385 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -31.182 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: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -412.755726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.755726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.755726 (E_RNA) where: Base-Base interactions energy: -226.475 where: short stacking energy: -118.372 Base-Backbone interact. energy: -0.972 local terms energy: -185.308160 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -11.169 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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -331.276196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.276196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.276196 (E_RNA) where: Base-Base interactions energy: -153.381 where: short stacking energy: -90.090 Base-Backbone interact. energy: -0.688 local terms energy: -177.206876 where: bonds (distance) C4'-P energy: -59.051 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -232.607676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.607676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.607676 (E_RNA) where: Base-Base interactions energy: -73.391 where: short stacking energy: -56.499 Base-Backbone interact. energy: 2.614 local terms energy: -161.830636 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -904.875581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.875581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.875581 (E_RNA) where: Base-Base interactions energy: -617.329 where: short stacking energy: -263.934 Base-Backbone interact. energy: -0.100 local terms energy: -287.446965 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -58.626 flat angles C4'-P-C4' energy: -62.533 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -76.484 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: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -848.919189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.919189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.919189 (E_RNA) where: Base-Base interactions energy: -590.401 where: short stacking energy: -244.036 Base-Backbone interact. energy: -0.307 local terms energy: -258.212021 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -31.392 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: 105 Temperature: 1.000000 Total energy: -834.724872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.724872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.724872 (E_RNA) where: Base-Base interactions energy: -570.658 where: short stacking energy: -245.426 Base-Backbone interact. energy: -0.480 local terms energy: -263.586625 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -753.903057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.903057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.903057 (E_RNA) where: Base-Base interactions energy: -492.733 where: short stacking energy: -215.644 Base-Backbone interact. energy: -1.351 local terms energy: -259.819286 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -59.155 flat angles C4'-P-C4' energy: -57.987 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -66.168 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: 105 Temperature: 1.100000 Total energy: -629.919659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.919659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.919659 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -199.675 Base-Backbone interact. energy: -0.721 local terms energy: -228.434644 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -555.269043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.269043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.269043 (E_RNA) where: Base-Base interactions energy: -350.046 where: short stacking energy: -150.157 Base-Backbone interact. energy: 1.697 local terms energy: -206.920432 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -467.748184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.748184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.748184 (E_RNA) where: Base-Base interactions energy: -290.709 where: short stacking energy: -140.393 Base-Backbone interact. energy: 4.552 local terms energy: -181.590917 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -48.326 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -23.756 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: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -412.448819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.448819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.448819 (E_RNA) where: Base-Base interactions energy: -241.860 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.740 local terms energy: -169.849503 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -50.712 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -13.631 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: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -320.843289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.843289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.843289 (E_RNA) where: Base-Base interactions energy: -164.970 where: short stacking energy: -106.815 Base-Backbone interact. energy: 1.115 local terms energy: -156.987630 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -11.385 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: 105 Temperature: 1.350000 Total energy: -211.584483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.584483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.584483 (E_RNA) where: Base-Base interactions energy: -66.833 where: short stacking energy: -63.065 Base-Backbone interact. energy: 0.114 local terms energy: -144.865387 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: 3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -891.992885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.992885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.992885 (E_RNA) where: Base-Base interactions energy: -619.598 where: short stacking energy: -275.744 Base-Backbone interact. energy: 0.804 local terms energy: -273.198804 where: bonds (distance) C4'-P energy: -52.768 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -37.819 tors. eta vs tors. theta energy: -76.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -860.754987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.754987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.754987 (E_RNA) where: Base-Base interactions energy: -594.360 where: short stacking energy: -257.266 Base-Backbone interact. energy: -0.429 local terms energy: -265.965835 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -75.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -828.866313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.866313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.866313 (E_RNA) where: Base-Base interactions energy: -581.657 where: short stacking energy: -258.571 Base-Backbone interact. energy: -0.707 local terms energy: -246.501607 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -77.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -755.365124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.365124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.365124 (E_RNA) where: Base-Base interactions energy: -520.286 where: short stacking energy: -211.222 Base-Backbone interact. energy: -0.868 local terms energy: -234.211217 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -65.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -657.579829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.579829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.579829 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -205.545 Base-Backbone interact. energy: 0.391 local terms energy: -218.832379 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -56.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -538.498282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.498282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.498282 (E_RNA) where: Base-Base interactions energy: -324.030 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.604 local terms energy: -213.863901 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -35.716 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: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -393.444444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.444444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.444444 (E_RNA) where: Base-Base interactions energy: -224.569 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.931 local terms energy: -167.944590 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -47.411 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -481.112510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.112510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.112510 (E_RNA) where: Base-Base interactions energy: -295.925 where: short stacking energy: -135.466 Base-Backbone interact. energy: -1.403 local terms energy: -183.784826 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -25.348 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: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -306.732958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.732958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.732958 (E_RNA) where: Base-Base interactions energy: -163.213 where: short stacking energy: -83.002 Base-Backbone interact. energy: -1.289 local terms energy: -142.230371 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: 3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -232.552733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.552733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.552733 (E_RNA) where: Base-Base interactions energy: -87.102 where: short stacking energy: -77.258 Base-Backbone interact. energy: 0.912 local terms energy: -146.361877 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: 2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -890.597978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.597978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.597978 (E_RNA) where: Base-Base interactions energy: -619.893 where: short stacking energy: -278.159 Base-Backbone interact. energy: -0.573 local terms energy: -270.132420 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -59.264 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -84.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -891.438180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.438180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.438180 (E_RNA) where: Base-Base interactions energy: -626.121 where: short stacking energy: -250.402 Base-Backbone interact. energy: -0.310 local terms energy: -265.007111 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -74.099 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: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -821.926467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.926467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.926467 (E_RNA) where: Base-Base interactions energy: -552.586 where: short stacking energy: -240.971 Base-Backbone interact. energy: -1.374 local terms energy: -267.966631 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -72.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -739.098619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.098619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.098619 (E_RNA) where: Base-Base interactions energy: -516.636 where: short stacking energy: -205.393 Base-Backbone interact. energy: 4.453 local terms energy: -226.915411 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -677.809585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.809585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.809585 (E_RNA) where: Base-Base interactions energy: -432.005 where: short stacking energy: -191.122 Base-Backbone interact. energy: -0.100 local terms energy: -245.704404 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -33.350 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: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -565.899892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899892 (E_RNA) where: Base-Base interactions energy: -353.505 where: short stacking energy: -152.526 Base-Backbone interact. energy: -1.140 local terms energy: -211.254872 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -390.349650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.349650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.349650 (E_RNA) where: Base-Base interactions energy: -203.215 where: short stacking energy: -104.132 Base-Backbone interact. energy: -0.892 local terms energy: -186.242434 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -27.204 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: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -455.174902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.174902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.174902 (E_RNA) where: Base-Base interactions energy: -261.781 where: short stacking energy: -148.143 Base-Backbone interact. energy: 0.253 local terms energy: -193.646800 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -50.583 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -305.981031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.981031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.981031 (E_RNA) where: Base-Base interactions energy: -157.537 where: short stacking energy: -88.721 Base-Backbone interact. energy: -1.058 local terms energy: -147.385733 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -218.089785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.089785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.089785 (E_RNA) where: Base-Base interactions energy: -68.984 where: short stacking energy: -65.097 Base-Backbone interact. energy: -0.938 local terms energy: -148.168190 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -31.282 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: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -890.364370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.364370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.364370 (E_RNA) where: Base-Base interactions energy: -601.527 where: short stacking energy: -263.104 Base-Backbone interact. energy: -0.574 local terms energy: -288.262374 where: bonds (distance) C4'-P energy: -59.130 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -79.700 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: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -871.564185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.564185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.564185 (E_RNA) where: Base-Base interactions energy: -597.168 where: short stacking energy: -256.400 Base-Backbone interact. energy: -0.933 local terms energy: -273.463475 where: bonds (distance) C4'-P energy: -53.083 bonds (distance) P-C4' energy: -58.209 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -73.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -848.421859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.421859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.421859 (E_RNA) where: Base-Base interactions energy: -583.733 where: short stacking energy: -253.664 Base-Backbone interact. energy: 1.837 local terms energy: -266.526128 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -53.141 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -75.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -710.357928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.357928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.357928 (E_RNA) where: Base-Base interactions energy: -476.587 where: short stacking energy: -211.967 Base-Backbone interact. energy: -1.017 local terms energy: -232.753817 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -675.812214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.812214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.812214 (E_RNA) where: Base-Base interactions energy: -447.228 where: short stacking energy: -203.550 Base-Backbone interact. energy: -1.889 local terms energy: -226.695177 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -51.536 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: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -555.091904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.091904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.091904 (E_RNA) where: Base-Base interactions energy: -355.296 where: short stacking energy: -170.178 Base-Backbone interact. energy: -1.517 local terms energy: -198.279146 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -53.204 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -427.256257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.256257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.256257 (E_RNA) where: Base-Base interactions energy: -215.994 where: short stacking energy: -135.771 Base-Backbone interact. energy: -0.740 local terms energy: -210.521490 where: bonds (distance) C4'-P energy: -55.722 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -392.905834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.905834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.905834 (E_RNA) where: Base-Base interactions energy: -235.229 where: short stacking energy: -109.692 Base-Backbone interact. energy: 5.415 local terms energy: -163.092082 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -45.580 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -12.524 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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -328.117402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.117402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.117402 (E_RNA) where: Base-Base interactions energy: -168.976 where: short stacking energy: -92.356 Base-Backbone interact. energy: -1.128 local terms energy: -158.012648 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -253.956054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.956054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.956054 (E_RNA) where: Base-Base interactions energy: -94.841 where: short stacking energy: -79.985 Base-Backbone interact. energy: -2.117 local terms energy: -156.997310 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -895.536529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.536529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.536529 (E_RNA) where: Base-Base interactions energy: -610.852 where: short stacking energy: -266.848 Base-Backbone interact. energy: 0.299 local terms energy: -284.983687 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -88.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -860.888343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.888343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.888343 (E_RNA) where: Base-Base interactions energy: -590.605 where: short stacking energy: -239.474 Base-Backbone interact. energy: -1.244 local terms energy: -269.039941 where: bonds (distance) C4'-P energy: -56.354 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -68.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -840.180926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.180926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.180926 (E_RNA) where: Base-Base interactions energy: -588.219 where: short stacking energy: -242.978 Base-Backbone interact. energy: 0.655 local terms energy: -252.616837 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -79.407 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: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -730.366771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.366771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.366771 (E_RNA) where: Base-Base interactions energy: -473.793 where: short stacking energy: -195.205 Base-Backbone interact. energy: -2.530 local terms energy: -254.043893 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -52.306 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: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -669.099234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.099234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.099234 (E_RNA) where: Base-Base interactions energy: -418.482 where: short stacking energy: -202.357 Base-Backbone interact. energy: -1.483 local terms energy: -249.134436 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -60.204 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: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -559.038708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.038708 (E_RNA) where: Base-Base interactions energy: -360.214 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.726 local terms energy: -198.099434 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -31.070 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -436.067326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.067326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.067326 (E_RNA) where: Base-Base interactions energy: -259.676 where: short stacking energy: -136.253 Base-Backbone interact. energy: 0.391 local terms energy: -176.781724 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -25.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -444.702425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.702425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.702425 (E_RNA) where: Base-Base interactions energy: -255.455 where: short stacking energy: -120.425 Base-Backbone interact. energy: 0.163 local terms energy: -189.410681 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -345.881249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.881249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.881249 (E_RNA) where: Base-Base interactions energy: -184.441 where: short stacking energy: -103.561 Base-Backbone interact. energy: -0.727 local terms energy: -160.713889 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -49.654 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -226.115290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.115290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.115290 (E_RNA) where: Base-Base interactions energy: -77.693 where: short stacking energy: -56.448 Base-Backbone interact. energy: -2.008 local terms energy: -146.414435 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: 6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -892.559870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.559870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.559870 (E_RNA) where: Base-Base interactions energy: -614.545 where: short stacking energy: -260.912 Base-Backbone interact. energy: 0.314 local terms energy: -278.328382 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -35.000 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: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -870.185110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.185110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.185110 (E_RNA) where: Base-Base interactions energy: -601.039 where: short stacking energy: -266.338 Base-Backbone interact. energy: -0.060 local terms energy: -269.085863 where: bonds (distance) C4'-P energy: -46.497 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -73.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -850.609745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.609745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.609745 (E_RNA) where: Base-Base interactions energy: -568.998 where: short stacking energy: -253.733 Base-Backbone interact. energy: -0.641 local terms energy: -280.970564 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -77.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -752.940865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.940865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.940865 (E_RNA) where: Base-Base interactions energy: -509.437 where: short stacking energy: -216.005 Base-Backbone interact. energy: -0.756 local terms energy: -242.748324 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -663.453785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.453785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.453785 (E_RNA) where: Base-Base interactions energy: -428.081 where: short stacking energy: -201.053 Base-Backbone interact. energy: -1.615 local terms energy: -233.757528 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -49.290 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -538.917337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.917337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.917337 (E_RNA) where: Base-Base interactions energy: -338.268 where: short stacking energy: -150.703 Base-Backbone interact. energy: -0.583 local terms energy: -200.066950 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -457.224461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.224461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.224461 (E_RNA) where: Base-Base interactions energy: -279.839 where: short stacking energy: -120.249 Base-Backbone interact. energy: -1.371 local terms energy: -176.014866 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -55.691 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -352.936581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.936581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.936581 (E_RNA) where: Base-Base interactions energy: -172.723 where: short stacking energy: -103.815 Base-Backbone interact. energy: -0.415 local terms energy: -179.798293 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -47.314 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -10.671 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: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -314.404055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.404055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.404055 (E_RNA) where: Base-Base interactions energy: -160.629 where: short stacking energy: -103.357 Base-Backbone interact. energy: -0.485 local terms energy: -153.290166 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -3.606 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: 110 Temperature: 1.350000 Total energy: -241.381890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.381890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.381890 (E_RNA) where: Base-Base interactions energy: -92.032 where: short stacking energy: -78.410 Base-Backbone interact. energy: -1.485 local terms energy: -147.865435 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -900.692315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.692315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.692315 (E_RNA) where: Base-Base interactions energy: -600.148 where: short stacking energy: -262.505 Base-Backbone interact. energy: 0.034 local terms energy: -300.578211 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -59.020 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -82.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -856.391169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.391169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.391169 (E_RNA) where: Base-Base interactions energy: -591.295 where: short stacking energy: -241.877 Base-Backbone interact. energy: -1.066 local terms energy: -264.029882 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -859.373640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.373640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.373640 (E_RNA) where: Base-Base interactions energy: -610.553 where: short stacking energy: -265.975 Base-Backbone interact. energy: -0.366 local terms energy: -248.454289 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -48.139 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -82.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -776.511083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.511083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.511083 (E_RNA) where: Base-Base interactions energy: -532.941 where: short stacking energy: -231.281 Base-Backbone interact. energy: -2.386 local terms energy: -241.184062 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -677.897811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.897811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.897811 (E_RNA) where: Base-Base interactions energy: -447.021 where: short stacking energy: -210.464 Base-Backbone interact. energy: 0.509 local terms energy: -231.385465 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -562.362693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.362693 (E_RNA) where: Base-Base interactions energy: -360.935 where: short stacking energy: -158.310 Base-Backbone interact. energy: 6.181 local terms energy: -207.609307 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -34.473 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: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -449.448804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.448804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.448804 (E_RNA) where: Base-Base interactions energy: -253.361 where: short stacking energy: -123.606 Base-Backbone interact. energy: 1.339 local terms energy: -197.426359 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -384.451031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.451031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.451031 (E_RNA) where: Base-Base interactions energy: -212.235 where: short stacking energy: -109.079 Base-Backbone interact. energy: -1.282 local terms energy: -170.934115 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -313.638235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.638235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.638235 (E_RNA) where: Base-Base interactions energy: -152.005 where: short stacking energy: -91.265 Base-Backbone interact. energy: 3.502 local terms energy: -165.136041 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -213.947011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.947011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.947011 (E_RNA) where: Base-Base interactions energy: -100.202 where: short stacking energy: -56.436 Base-Backbone interact. energy: -0.920 local terms energy: -112.824212 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: 5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -888.964365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.964365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.964365 (E_RNA) where: Base-Base interactions energy: -617.685 where: short stacking energy: -270.907 Base-Backbone interact. energy: 0.228 local terms energy: -271.507646 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -38.908 tors. eta vs tors. theta energy: -81.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -875.278408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.278408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.278408 (E_RNA) where: Base-Base interactions energy: -614.377 where: short stacking energy: -241.821 Base-Backbone interact. energy: -0.790 local terms energy: -260.111065 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -53.276 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -74.522 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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -874.989673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.989673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.989673 (E_RNA) where: Base-Base interactions energy: -598.752 where: short stacking energy: -253.530 Base-Backbone interact. energy: -0.328 local terms energy: -275.909407 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -81.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -765.879440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.879440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.879440 (E_RNA) where: Base-Base interactions energy: -524.888 where: short stacking energy: -209.895 Base-Backbone interact. energy: 0.710 local terms energy: -241.701501 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -52.774 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: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -639.062763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.062763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.062763 (E_RNA) where: Base-Base interactions energy: -399.530 where: short stacking energy: -195.230 Base-Backbone interact. energy: -0.952 local terms energy: -238.580612 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -55.839 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -623.872812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.872812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.872812 (E_RNA) where: Base-Base interactions energy: -394.706 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.294 local terms energy: -228.873709 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -38.202 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -422.092242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.092242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.092242 (E_RNA) where: Base-Base interactions energy: -238.902 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.124 local terms energy: -183.065636 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -449.107138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.107138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.107138 (E_RNA) where: Base-Base interactions energy: -263.205 where: short stacking energy: -134.802 Base-Backbone interact. energy: 0.786 local terms energy: -186.687731 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -410.405106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.405106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.405106 (E_RNA) where: Base-Base interactions energy: -237.399 where: short stacking energy: -120.913 Base-Backbone interact. energy: 2.275 local terms energy: -175.281024 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -213.611585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.611585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.611585 (E_RNA) where: Base-Base interactions energy: -75.157 where: short stacking energy: -65.016 Base-Backbone interact. energy: 0.526 local terms energy: -138.979898 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: 13.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -890.246703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.246703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.246703 (E_RNA) where: Base-Base interactions energy: -600.517 where: short stacking energy: -260.216 Base-Backbone interact. energy: 0.228 local terms energy: -289.957839 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -58.862 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -81.562 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -882.241940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.241940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.241940 (E_RNA) where: Base-Base interactions energy: -608.145 where: short stacking energy: -250.125 Base-Backbone interact. energy: -0.401 local terms energy: -273.696068 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -58.644 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -75.465 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -871.052398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.052398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.052398 (E_RNA) where: Base-Base interactions energy: -582.791 where: short stacking energy: -250.707 Base-Backbone interact. energy: -0.499 local terms energy: -287.762525 where: bonds (distance) C4'-P energy: -54.519 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -45.884 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: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -723.631204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.631204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.631204 (E_RNA) where: Base-Base interactions energy: -479.103 where: short stacking energy: -206.760 Base-Backbone interact. energy: -0.243 local terms energy: -244.285364 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -57.311 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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -637.000378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.000378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.000378 (E_RNA) where: Base-Base interactions energy: -407.283 where: short stacking energy: -218.218 Base-Backbone interact. energy: -0.971 local terms energy: -228.746129 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -56.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -602.132691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.132691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132691 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.574 local terms energy: -202.297562 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -471.202081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.202081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.202081 (E_RNA) where: Base-Base interactions energy: -294.696 where: short stacking energy: -135.420 Base-Backbone interact. energy: -0.055 local terms energy: -176.450641 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -415.144864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.144864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.144864 (E_RNA) where: Base-Base interactions energy: -226.532 where: short stacking energy: -111.526 Base-Backbone interact. energy: -0.746 local terms energy: -187.866960 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -355.866969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.866969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.866969 (E_RNA) where: Base-Base interactions energy: -189.224 where: short stacking energy: -79.239 Base-Backbone interact. energy: -1.296 local terms energy: -165.346872 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -226.545094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.545094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.545094 (E_RNA) where: Base-Base interactions energy: -77.723 where: short stacking energy: -73.319 Base-Backbone interact. energy: -0.592 local terms energy: -148.229659 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: 3.632 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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -910.804216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.804216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.804216 (E_RNA) where: Base-Base interactions energy: -634.924 where: short stacking energy: -261.743 Base-Backbone interact. energy: -0.396 local terms energy: -275.484384 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -62.481 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -76.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -891.210585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.210585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.210585 (E_RNA) where: Base-Base interactions energy: -604.356 where: short stacking energy: -269.221 Base-Backbone interact. energy: 0.443 local terms energy: -287.297285 where: bonds (distance) C4'-P energy: -49.574 bonds (distance) P-C4' energy: -54.957 flat angles C4'-P-C4' energy: -58.067 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -88.538 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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -853.638829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.638829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.638829 (E_RNA) where: Base-Base interactions energy: -583.972 where: short stacking energy: -255.511 Base-Backbone interact. energy: -0.388 local terms energy: -269.278504 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -75.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -749.188732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.188732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.188732 (E_RNA) where: Base-Base interactions energy: -503.323 where: short stacking energy: -224.954 Base-Backbone interact. energy: 0.608 local terms energy: -246.473559 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -49.839 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -35.584 tors. eta vs tors. theta energy: -58.053 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: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -650.218042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.218042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.218042 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -181.333 Base-Backbone interact. energy: 1.576 local terms energy: -216.759798 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -625.309987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.309987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.309987 (E_RNA) where: Base-Base interactions energy: -407.683 where: short stacking energy: -190.253 Base-Backbone interact. energy: -0.995 local terms energy: -216.632109 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -48.777 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -52.484 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -458.796410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.796410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.796410 (E_RNA) where: Base-Base interactions energy: -258.872 where: short stacking energy: -138.083 Base-Backbone interact. energy: 1.003 local terms energy: -200.927124 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -48.029 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -358.152844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.152844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.152844 (E_RNA) where: Base-Base interactions energy: -196.478 where: short stacking energy: -104.695 Base-Backbone interact. energy: -2.238 local terms energy: -159.437379 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -12.221 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: 114 Temperature: 1.300000 Total energy: -318.016735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.016735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.016735 (E_RNA) where: Base-Base interactions energy: -180.750 where: short stacking energy: -88.831 Base-Backbone interact. energy: -1.323 local terms energy: -135.944282 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -41.208 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -232.589885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.589885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.589885 (E_RNA) where: Base-Base interactions energy: -104.262 where: short stacking energy: -65.300 Base-Backbone interact. energy: -0.038 local terms energy: -128.290036 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -4.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -929.866972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.866972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.866972 (E_RNA) where: Base-Base interactions energy: -655.784 where: short stacking energy: -266.965 Base-Backbone interact. energy: -0.308 local terms energy: -273.774937 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -57.712 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -81.563 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -887.738480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.738480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.738480 (E_RNA) where: Base-Base interactions energy: -581.755 where: short stacking energy: -257.067 Base-Backbone interact. energy: -0.314 local terms energy: -305.669360 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -88.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -869.038381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.038381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.038381 (E_RNA) where: Base-Base interactions energy: -594.326 where: short stacking energy: -272.458 Base-Backbone interact. energy: 2.277 local terms energy: -276.989896 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -84.690 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -709.493724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.493724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.493724 (E_RNA) where: Base-Base interactions energy: -476.379 where: short stacking energy: -209.901 Base-Backbone interact. energy: -2.314 local terms energy: -230.800247 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -57.641 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: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -650.962569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.962569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.962569 (E_RNA) where: Base-Base interactions energy: -430.951 where: short stacking energy: -191.662 Base-Backbone interact. energy: -1.148 local terms energy: -218.863122 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -42.570 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: 115 Temperature: 1.150000 Total energy: -621.914277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.914277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.914277 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -189.865 Base-Backbone interact. energy: -0.938 local terms energy: -204.439177 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -430.667521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.667521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.667521 (E_RNA) where: Base-Base interactions energy: -241.189 where: short stacking energy: -125.640 Base-Backbone interact. energy: 0.803 local terms energy: -190.281942 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -57.048 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -27.410 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: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -338.235110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.235110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.235110 (E_RNA) where: Base-Base interactions energy: -176.946 where: short stacking energy: -97.032 Base-Backbone interact. energy: -0.855 local terms energy: -160.433812 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -17.739 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: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -379.147667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.147667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.147667 (E_RNA) where: Base-Base interactions energy: -200.071 where: short stacking energy: -87.670 Base-Backbone interact. energy: -0.741 local terms energy: -178.335803 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -61.402 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -225.696029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.696029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.696029 (E_RNA) where: Base-Base interactions energy: -88.686 where: short stacking energy: -67.395 Base-Backbone interact. energy: 2.072 local terms energy: -139.082322 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -919.866623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.866623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.866623 (E_RNA) where: Base-Base interactions energy: -645.439 where: short stacking energy: -283.997 Base-Backbone interact. energy: 0.223 local terms energy: -274.650200 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -78.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -872.310573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.310573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.310573 (E_RNA) where: Base-Base interactions energy: -573.203 where: short stacking energy: -266.061 Base-Backbone interact. energy: -0.238 local terms energy: -298.870073 where: bonds (distance) C4'-P energy: -55.233 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -85.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -881.812139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.812139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.812139 (E_RNA) where: Base-Base interactions energy: -602.498 where: short stacking energy: -271.494 Base-Backbone interact. energy: 2.217 local terms energy: -281.531554 where: bonds (distance) C4'-P energy: -43.312 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -83.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -711.263821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.263821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.263821 (E_RNA) where: Base-Base interactions energy: -467.690 where: short stacking energy: -219.990 Base-Backbone interact. energy: -0.970 local terms energy: -242.603960 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -654.505139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.505139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.505139 (E_RNA) where: Base-Base interactions energy: -407.319 where: short stacking energy: -180.648 Base-Backbone interact. energy: -0.422 local terms energy: -246.764243 where: bonds (distance) C4'-P energy: -51.310 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -48.846 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -48.949 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: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -610.019865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.019865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.019865 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -176.921 Base-Backbone interact. energy: 0.308 local terms energy: -197.290374 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -38.433 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: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -438.711346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.711346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.711346 (E_RNA) where: Base-Base interactions energy: -252.356 where: short stacking energy: -134.023 Base-Backbone interact. energy: -1.763 local terms energy: -184.591629 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -371.179419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.179419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.179419 (E_RNA) where: Base-Base interactions energy: -203.769 where: short stacking energy: -94.703 Base-Backbone interact. energy: 0.831 local terms energy: -168.241711 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -397.214667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.214667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.214667 (E_RNA) where: Base-Base interactions energy: -231.948 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.477 local terms energy: -164.789593 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -221.397050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.397050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.397050 (E_RNA) where: Base-Base interactions energy: -86.235 where: short stacking energy: -61.933 Base-Backbone interact. energy: -1.208 local terms energy: -133.953867 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: 5.956 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: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -877.274501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.274501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.274501 (E_RNA) where: Base-Base interactions energy: -608.065 where: short stacking energy: -261.236 Base-Backbone interact. energy: -0.219 local terms energy: -268.990699 where: bonds (distance) C4'-P energy: -50.035 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -56.202 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -73.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -889.401622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.401622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.401622 (E_RNA) where: Base-Base interactions energy: -605.447 where: short stacking energy: -268.818 Base-Backbone interact. energy: 0.440 local terms energy: -284.395491 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -84.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -867.578504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.578504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.578504 (E_RNA) where: Base-Base interactions energy: -580.851 where: short stacking energy: -262.513 Base-Backbone interact. energy: -0.447 local terms energy: -286.280240 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -42.832 tors. eta vs tors. theta energy: -85.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -755.029986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.029986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.029986 (E_RNA) where: Base-Base interactions energy: -501.104 where: short stacking energy: -193.141 Base-Backbone interact. energy: -0.496 local terms energy: -253.429439 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -667.511648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.511648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.511648 (E_RNA) where: Base-Base interactions energy: -438.982 where: short stacking energy: -187.137 Base-Backbone interact. energy: -1.461 local terms energy: -227.069282 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -44.106 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -612.103848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.103848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.103848 (E_RNA) where: Base-Base interactions energy: -407.460 where: short stacking energy: -172.985 Base-Backbone interact. energy: -0.377 local terms energy: -204.266762 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -40.448 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: 117 Temperature: 1.200000 Total energy: -408.361025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.361025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.361025 (E_RNA) where: Base-Base interactions energy: -227.892 where: short stacking energy: -130.114 Base-Backbone interact. energy: -1.892 local terms energy: -178.577642 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -54.036 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -408.835049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.835049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.835049 (E_RNA) where: Base-Base interactions energy: -231.422 where: short stacking energy: -104.313 Base-Backbone interact. energy: -0.002 local terms energy: -177.411358 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -402.927275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.927275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.927275 (E_RNA) where: Base-Base interactions energy: -212.182 where: short stacking energy: -100.925 Base-Backbone interact. energy: 0.666 local terms energy: -191.411969 where: bonds (distance) C4'-P energy: -47.651 bonds (distance) P-C4' energy: -49.824 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -228.201126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.201126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.201126 (E_RNA) where: Base-Base interactions energy: -73.568 where: short stacking energy: -62.149 Base-Backbone interact. energy: 1.681 local terms energy: -156.314319 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: 3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -874.305659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.305659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.305659 (E_RNA) where: Base-Base interactions energy: -590.544 where: short stacking energy: -245.661 Base-Backbone interact. energy: -1.963 local terms energy: -281.798561 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -71.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -869.930458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.930458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.930458 (E_RNA) where: Base-Base interactions energy: -599.485 where: short stacking energy: -247.717 Base-Backbone interact. energy: -0.439 local terms energy: -270.006632 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -66.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -837.838778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.838778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.838778 (E_RNA) where: Base-Base interactions energy: -555.715 where: short stacking energy: -251.369 Base-Backbone interact. energy: -0.832 local terms energy: -281.292053 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -56.117 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -81.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -743.319470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.319470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.319470 (E_RNA) where: Base-Base interactions energy: -504.480 where: short stacking energy: -222.434 Base-Backbone interact. energy: -0.555 local terms energy: -238.284795 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -45.749 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -56.790 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: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -713.077202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.077202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.077202 (E_RNA) where: Base-Base interactions energy: -467.236 where: short stacking energy: -191.012 Base-Backbone interact. energy: -2.109 local terms energy: -243.731352 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -49.927 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: 118 Temperature: 1.150000 Total energy: -611.421670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.421670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.421670 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -181.064 Base-Backbone interact. energy: -1.597 local terms energy: -215.343757 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -446.218052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.218052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.218052 (E_RNA) where: Base-Base interactions energy: -260.576 where: short stacking energy: -128.020 Base-Backbone interact. energy: -0.067 local terms energy: -185.574740 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -392.208980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.208980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.208980 (E_RNA) where: Base-Base interactions energy: -224.694 where: short stacking energy: -109.865 Base-Backbone interact. energy: 3.460 local terms energy: -170.974180 where: bonds (distance) C4'-P energy: -47.740 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -386.921500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.921500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.921500 (E_RNA) where: Base-Base interactions energy: -228.696 where: short stacking energy: -91.345 Base-Backbone interact. energy: -1.292 local terms energy: -156.933577 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -22.267 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -235.152125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.152125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.152125 (E_RNA) where: Base-Base interactions energy: -103.197 where: short stacking energy: -63.722 Base-Backbone interact. energy: 1.414 local terms energy: -133.369121 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -31.938 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: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -886.758479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.758479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.758479 (E_RNA) where: Base-Base interactions energy: -597.371 where: short stacking energy: -254.696 Base-Backbone interact. energy: -0.546 local terms energy: -288.841545 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -56.836 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -43.022 tors. eta vs tors. theta energy: -78.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -872.687744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.687744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.687744 (E_RNA) where: Base-Base interactions energy: -586.665 where: short stacking energy: -262.569 Base-Backbone interact. energy: -0.135 local terms energy: -285.887400 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -61.203 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -84.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -859.607055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.607055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.607055 (E_RNA) where: Base-Base interactions energy: -592.391 where: short stacking energy: -241.841 Base-Backbone interact. energy: -1.073 local terms energy: -266.142996 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -71.632 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -733.587049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.587049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.587049 (E_RNA) where: Base-Base interactions energy: -498.825 where: short stacking energy: -220.082 Base-Backbone interact. energy: -1.019 local terms energy: -233.742326 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -63.940 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -700.717365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.717365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.717365 (E_RNA) where: Base-Base interactions energy: -466.552 where: short stacking energy: -197.607 Base-Backbone interact. energy: -2.821 local terms energy: -231.344495 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -57.850 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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -617.778307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.778307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.778307 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -174.614 Base-Backbone interact. energy: -1.012 local terms energy: -224.035932 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -464.894877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.894877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.894877 (E_RNA) where: Base-Base interactions energy: -265.585 where: short stacking energy: -134.679 Base-Backbone interact. energy: 1.721 local terms energy: -201.030607 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -413.321049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.321049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.321049 (E_RNA) where: Base-Base interactions energy: -232.366 where: short stacking energy: -109.232 Base-Backbone interact. energy: 0.580 local terms energy: -181.534613 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -373.884937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.884937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.884937 (E_RNA) where: Base-Base interactions energy: -189.718 where: short stacking energy: -100.759 Base-Backbone interact. energy: -1.429 local terms energy: -182.737631 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -11.085 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: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -247.799860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.799860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.799860 (E_RNA) where: Base-Base interactions energy: -115.500 where: short stacking energy: -52.380 Base-Backbone interact. energy: -1.009 local terms energy: -131.290533 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: 15.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -884.259174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.259174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.259174 (E_RNA) where: Base-Base interactions energy: -610.370 where: short stacking energy: -261.690 Base-Backbone interact. energy: 1.600 local terms energy: -275.489286 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -74.086 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -888.989418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.989418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.989418 (E_RNA) where: Base-Base interactions energy: -609.850 where: short stacking energy: -267.697 Base-Backbone interact. energy: 0.106 local terms energy: -279.245407 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -63.950 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -84.609 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -861.723996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.723996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.723996 (E_RNA) where: Base-Base interactions energy: -596.152 where: short stacking energy: -236.618 Base-Backbone interact. energy: -1.134 local terms energy: -264.438115 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -71.322 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: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -709.668201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.668201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.668201 (E_RNA) where: Base-Base interactions energy: -463.752 where: short stacking energy: -220.860 Base-Backbone interact. energy: -1.490 local terms energy: -244.425558 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -28.285 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: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -719.031896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.031896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.031896 (E_RNA) where: Base-Base interactions energy: -495.256 where: short stacking energy: -200.280 Base-Backbone interact. energy: -0.461 local terms energy: -223.314305 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -622.891809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.891809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.891809 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -173.907 Base-Backbone interact. energy: -2.823 local terms energy: -213.191237 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -428.517118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.517118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.517118 (E_RNA) where: Base-Base interactions energy: -251.121 where: short stacking energy: -107.400 Base-Backbone interact. energy: -1.328 local terms energy: -176.067654 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -30.382 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -444.866994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.866994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.866994 (E_RNA) where: Base-Base interactions energy: -253.571 where: short stacking energy: -114.112 Base-Backbone interact. energy: 1.080 local terms energy: -192.376200 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -19.206 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: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -393.846560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.846560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.846560 (E_RNA) where: Base-Base interactions energy: -208.743 where: short stacking energy: -112.797 Base-Backbone interact. energy: -2.040 local terms energy: -183.064038 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -303.036931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.036931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.036931 (E_RNA) where: Base-Base interactions energy: -173.590 where: short stacking energy: -88.047 Base-Backbone interact. energy: -0.973 local terms energy: -128.473894 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: 6.560 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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -868.224302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.224302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.224302 (E_RNA) where: Base-Base interactions energy: -586.084 where: short stacking energy: -269.935 Base-Backbone interact. energy: 0.767 local terms energy: -282.906969 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -57.069 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -77.761 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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -912.911550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.911550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.911550 (E_RNA) where: Base-Base interactions energy: -615.279 where: short stacking energy: -280.103 Base-Backbone interact. energy: -0.530 local terms energy: -297.102352 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -90.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -858.885747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.885747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.885747 (E_RNA) where: Base-Base interactions energy: -606.225 where: short stacking energy: -235.450 Base-Backbone interact. energy: -1.469 local terms energy: -251.191666 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -56.745 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -717.413286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.413286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.413286 (E_RNA) where: Base-Base interactions energy: -462.672 where: short stacking energy: -214.739 Base-Backbone interact. energy: -1.969 local terms energy: -252.772079 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -40.827 tors. eta vs tors. theta energy: -64.080 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: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -738.995464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.995464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.995464 (E_RNA) where: Base-Base interactions energy: -507.010 where: short stacking energy: -201.822 Base-Backbone interact. energy: -0.267 local terms energy: -231.718153 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -30.491 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -583.520818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.520818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.520818 (E_RNA) where: Base-Base interactions energy: -371.529 where: short stacking energy: -165.971 Base-Backbone interact. energy: -1.188 local terms energy: -210.802985 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -38.448 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -455.550707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.550707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.550707 (E_RNA) where: Base-Base interactions energy: -270.386 where: short stacking energy: -130.858 Base-Backbone interact. energy: -0.999 local terms energy: -184.165474 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -382.266329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.266329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.266329 (E_RNA) where: Base-Base interactions energy: -201.201 where: short stacking energy: -91.772 Base-Backbone interact. energy: 0.254 local terms energy: -181.319840 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -46.051 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -413.222890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.222890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.222890 (E_RNA) where: Base-Base interactions energy: -249.428 where: short stacking energy: -109.008 Base-Backbone interact. energy: 4.888 local terms energy: -168.683326 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -15.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -292.615024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.615024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.615024 (E_RNA) where: Base-Base interactions energy: -157.517 where: short stacking energy: -66.061 Base-Backbone interact. energy: 1.756 local terms energy: -136.853672 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: 8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -929.719457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.719457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.719457 (E_RNA) where: Base-Base interactions energy: -635.235 where: short stacking energy: -288.773 Base-Backbone interact. energy: -0.382 local terms energy: -294.101644 where: bonds (distance) C4'-P energy: -48.803 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -92.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -869.787144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.787144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.787144 (E_RNA) where: Base-Base interactions energy: -577.096 where: short stacking energy: -245.636 Base-Backbone interact. energy: -0.776 local terms energy: -291.915831 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -53.827 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -44.189 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: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -848.730901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.730901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.730901 (E_RNA) where: Base-Base interactions energy: -598.211 where: short stacking energy: -226.584 Base-Backbone interact. energy: -0.197 local terms energy: -250.323027 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -71.152 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -745.554349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.554349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.554349 (E_RNA) where: Base-Base interactions energy: -472.157 where: short stacking energy: -220.747 Base-Backbone interact. energy: -0.520 local terms energy: -272.877583 where: bonds (distance) C4'-P energy: -53.870 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -61.264 flat angles P-C4'-P energy: -37.833 tors. eta vs tors. theta energy: -71.368 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -690.436297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.436297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.436297 (E_RNA) where: Base-Base interactions energy: -460.651 where: short stacking energy: -202.900 Base-Backbone interact. energy: -0.020 local terms energy: -229.764798 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -57.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -593.638524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.638524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.638524 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.418 local terms energy: -197.053374 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -446.923458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.923458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.923458 (E_RNA) where: Base-Base interactions energy: -262.521 where: short stacking energy: -125.488 Base-Backbone interact. energy: 0.301 local terms energy: -184.703253 where: bonds (distance) C4'-P energy: -53.832 bonds (distance) P-C4' energy: -58.517 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -8.818 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: 122 Temperature: 1.250000 Total energy: -404.555347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.555347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.555347 (E_RNA) where: Base-Base interactions energy: -216.694 where: short stacking energy: -122.317 Base-Backbone interact. energy: 1.569 local terms energy: -189.430887 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -24.604 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: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -412.692649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.692649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.692649 (E_RNA) where: Base-Base interactions energy: -224.511 where: short stacking energy: -117.775 Base-Backbone interact. energy: 0.081 local terms energy: -188.262269 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -297.293037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.293037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.293037 (E_RNA) where: Base-Base interactions energy: -154.273 where: short stacking energy: -79.607 Base-Backbone interact. energy: 0.225 local terms energy: -143.244960 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -1.655 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -925.633703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.633703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.633703 (E_RNA) where: Base-Base interactions energy: -621.127 where: short stacking energy: -270.722 Base-Backbone interact. energy: -0.227 local terms energy: -304.280348 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -47.954 tors. eta vs tors. theta energy: -91.854 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: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -880.317580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.317580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.317580 (E_RNA) where: Base-Base interactions energy: -600.010 where: short stacking energy: -247.700 Base-Backbone interact. energy: -1.900 local terms energy: -278.406847 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -46.910 tors. eta vs tors. theta energy: -70.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -852.529973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.529973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.529973 (E_RNA) where: Base-Base interactions energy: -585.016 where: short stacking energy: -255.866 Base-Backbone interact. energy: -0.293 local terms energy: -267.221736 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -54.954 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -74.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -732.005918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.005918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.005918 (E_RNA) where: Base-Base interactions energy: -491.104 where: short stacking energy: -214.775 Base-Backbone interact. energy: -0.282 local terms energy: -240.620261 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -56.105 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -61.045 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -683.949885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.949885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.949885 (E_RNA) where: Base-Base interactions energy: -441.987 where: short stacking energy: -198.300 Base-Backbone interact. energy: -1.201 local terms energy: -240.762468 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -589.416448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.416448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416448 (E_RNA) where: Base-Base interactions energy: -365.366 where: short stacking energy: -170.122 Base-Backbone interact. energy: 0.460 local terms energy: -224.510954 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -39.201 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -405.434384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.434384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.434384 (E_RNA) where: Base-Base interactions energy: -216.466 where: short stacking energy: -110.707 Base-Backbone interact. energy: 2.098 local terms energy: -191.066767 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -18.505 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -406.097807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.097807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.097807 (E_RNA) where: Base-Base interactions energy: -231.126 where: short stacking energy: -115.817 Base-Backbone interact. energy: -0.361 local terms energy: -174.610776 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -11.901 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -378.843314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.843314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.843314 (E_RNA) where: Base-Base interactions energy: -215.850 where: short stacking energy: -118.733 Base-Backbone interact. energy: 1.165 local terms energy: -164.158786 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -283.587466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.587466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.587466 (E_RNA) where: Base-Base interactions energy: -141.585 where: short stacking energy: -82.220 Base-Backbone interact. energy: -1.509 local terms energy: -140.493637 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -2.080 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: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -940.067292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.067292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.067292 (E_RNA) where: Base-Base interactions energy: -643.455 where: short stacking energy: -283.850 Base-Backbone interact. energy: -0.024 local terms energy: -296.588242 where: bonds (distance) C4'-P energy: -41.793 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -65.793 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -92.936 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -880.339083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.339083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.339083 (E_RNA) where: Base-Base interactions energy: -609.540 where: short stacking energy: -241.760 Base-Backbone interact. energy: -0.984 local terms energy: -269.814718 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -55.031 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -72.466 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: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -843.517983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.517983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.517983 (E_RNA) where: Base-Base interactions energy: -575.222 where: short stacking energy: -251.723 Base-Backbone interact. energy: -0.276 local terms energy: -268.019892 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -42.396 tors. eta vs tors. theta energy: -70.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -746.690663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.690663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.690663 (E_RNA) where: Base-Base interactions energy: -501.017 where: short stacking energy: -232.777 Base-Backbone interact. energy: -1.273 local terms energy: -244.400990 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -681.277211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.277211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.277211 (E_RNA) where: Base-Base interactions energy: -450.703 where: short stacking energy: -191.545 Base-Backbone interact. energy: 1.180 local terms energy: -231.753622 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -600.555213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.555213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.555213 (E_RNA) where: Base-Base interactions energy: -391.642 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.966 local terms energy: -207.947456 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -411.004887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.004887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.004887 (E_RNA) where: Base-Base interactions energy: -225.626 where: short stacking energy: -102.850 Base-Backbone interact. energy: 2.791 local terms energy: -188.170312 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -447.085970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.085970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.085970 (E_RNA) where: Base-Base interactions energy: -249.039 where: short stacking energy: -134.159 Base-Backbone interact. energy: -1.416 local terms energy: -196.630198 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -372.129932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.129932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.129932 (E_RNA) where: Base-Base interactions energy: -205.550 where: short stacking energy: -100.962 Base-Backbone interact. energy: 0.486 local terms energy: -167.065427 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -293.236794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.236794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.236794 (E_RNA) where: Base-Base interactions energy: -136.033 where: short stacking energy: -85.182 Base-Backbone interact. energy: -0.553 local terms energy: -156.650235 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -11.546 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: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -949.399940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.399940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.399940 (E_RNA) where: Base-Base interactions energy: -659.841 where: short stacking energy: -279.968 Base-Backbone interact. energy: 0.831 local terms energy: -290.389904 where: bonds (distance) C4'-P energy: -54.587 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -86.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -872.940006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.940006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.940006 (E_RNA) where: Base-Base interactions energy: -596.171 where: short stacking energy: -232.263 Base-Backbone interact. energy: -0.535 local terms energy: -276.234064 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -59.122 flat angles P-C4'-P energy: -40.650 tors. eta vs tors. theta energy: -75.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -840.796981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.796981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.796981 (E_RNA) where: Base-Base interactions energy: -571.767 where: short stacking energy: -251.572 Base-Backbone interact. energy: -0.926 local terms energy: -268.103552 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -71.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -742.504074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.504074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.504074 (E_RNA) where: Base-Base interactions energy: -491.934 where: short stacking energy: -226.118 Base-Backbone interact. energy: 1.613 local terms energy: -252.182370 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -60.749 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -73.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -637.774200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.774200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.774200 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -184.604 Base-Backbone interact. energy: 1.339 local terms energy: -226.859977 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -42.662 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -48.163 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -592.730297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.730297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.730297 (E_RNA) where: Base-Base interactions energy: -369.956 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.521 local terms energy: -222.253271 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -42.202 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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -440.229108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.229108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.229108 (E_RNA) where: Base-Base interactions energy: -254.359 where: short stacking energy: -108.512 Base-Backbone interact. energy: -2.282 local terms energy: -183.588509 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -421.323342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.323342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.323342 (E_RNA) where: Base-Base interactions energy: -245.420 where: short stacking energy: -132.001 Base-Backbone interact. energy: -1.004 local terms energy: -174.898985 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -369.995025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.995025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.995025 (E_RNA) where: Base-Base interactions energy: -195.301 where: short stacking energy: -92.003 Base-Backbone interact. energy: 0.812 local terms energy: -175.505409 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -11.691 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: 125 Temperature: 1.350000 Total energy: -309.829040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.829040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.829040 (E_RNA) where: Base-Base interactions energy: -161.577 where: short stacking energy: -95.464 Base-Backbone interact. energy: -3.240 local terms energy: -145.011919 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -12.062 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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -962.400085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.400085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.400085 (E_RNA) where: Base-Base interactions energy: -663.880 where: short stacking energy: -276.739 Base-Backbone interact. energy: -0.305 local terms energy: -298.214949 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -61.932 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -90.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -876.866332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.866332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.866332 (E_RNA) where: Base-Base interactions energy: -599.378 where: short stacking energy: -245.406 Base-Backbone interact. energy: -0.825 local terms energy: -276.663131 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -54.791 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -80.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -860.498172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.498172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.498172 (E_RNA) where: Base-Base interactions energy: -589.232 where: short stacking energy: -246.916 Base-Backbone interact. energy: -0.798 local terms energy: -270.468394 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -62.895 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -79.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -732.118947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.118947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.118947 (E_RNA) where: Base-Base interactions energy: -487.542 where: short stacking energy: -230.975 Base-Backbone interact. energy: -0.225 local terms energy: -244.352085 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -65.037 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: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -645.871717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.871717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.871717 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -182.834 Base-Backbone interact. energy: -0.978 local terms energy: -238.626928 where: bonds (distance) C4'-P energy: -57.916 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -586.718100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.718100 (E_RNA) where: Base-Base interactions energy: -369.788 where: short stacking energy: -152.881 Base-Backbone interact. energy: 0.797 local terms energy: -217.727136 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -39.441 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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -398.451639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.451639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.451639 (E_RNA) where: Base-Base interactions energy: -209.212 where: short stacking energy: -111.087 Base-Backbone interact. energy: 3.122 local terms energy: -192.360762 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -16.110 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: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -470.171354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.171354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.171354 (E_RNA) where: Base-Base interactions energy: -266.157 where: short stacking energy: -135.362 Base-Backbone interact. energy: 0.210 local terms energy: -204.224224 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -59.672 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -359.137070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.137070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.137070 (E_RNA) where: Base-Base interactions energy: -179.488 where: short stacking energy: -99.394 Base-Backbone interact. energy: 2.328 local terms energy: -181.976129 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -295.984651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.984651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.984651 (E_RNA) where: Base-Base interactions energy: -146.977 where: short stacking energy: -90.472 Base-Backbone interact. energy: 0.517 local terms energy: -149.524596 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: 3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -958.837547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.837547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.837547 (E_RNA) where: Base-Base interactions energy: -652.492 where: short stacking energy: -277.471 Base-Backbone interact. energy: -0.039 local terms energy: -306.307008 where: bonds (distance) C4'-P energy: -54.687 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -85.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -866.876488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.876488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.876488 (E_RNA) where: Base-Base interactions energy: -597.978 where: short stacking energy: -258.431 Base-Backbone interact. energy: -1.480 local terms energy: -267.419159 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -57.027 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -76.564 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: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -855.796406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.796406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.796406 (E_RNA) where: Base-Base interactions energy: -584.651 where: short stacking energy: -236.661 Base-Backbone interact. energy: -0.373 local terms energy: -270.772512 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -67.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -708.171821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.171821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.171821 (E_RNA) where: Base-Base interactions energy: -470.981 where: short stacking energy: -221.653 Base-Backbone interact. energy: 1.110 local terms energy: -238.300636 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -57.272 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: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -689.390344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.390344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.390344 (E_RNA) where: Base-Base interactions energy: -453.710 where: short stacking energy: -206.268 Base-Backbone interact. energy: 0.129 local terms energy: -235.809529 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -51.190 flat angles P-C4'-P energy: -34.961 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: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -564.388874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.388874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.388874 (E_RNA) where: Base-Base interactions energy: -350.427 where: short stacking energy: -157.485 Base-Backbone interact. energy: -1.546 local terms energy: -212.415883 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -388.784137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.784137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.784137 (E_RNA) where: Base-Base interactions energy: -212.403 where: short stacking energy: -110.738 Base-Backbone interact. energy: 0.157 local terms energy: -176.538709 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -21.197 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: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -424.746705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.746705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.746705 (E_RNA) where: Base-Base interactions energy: -245.330 where: short stacking energy: -137.361 Base-Backbone interact. energy: 1.845 local terms energy: -181.261056 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -30.868 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: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -339.055355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.055355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.055355 (E_RNA) where: Base-Base interactions energy: -184.381 where: short stacking energy: -109.873 Base-Backbone interact. energy: -0.832 local terms energy: -153.842539 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -47.595 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -301.956508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.956508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.956508 (E_RNA) where: Base-Base interactions energy: -145.590 where: short stacking energy: -85.202 Base-Backbone interact. energy: -0.507 local terms energy: -155.859836 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: 1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -945.243351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.243351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.243351 (E_RNA) where: Base-Base interactions energy: -639.267 where: short stacking energy: -279.523 Base-Backbone interact. energy: -1.450 local terms energy: -304.525751 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -59.041 flat angles P-C4'-P energy: -47.204 tors. eta vs tors. theta energy: -88.627 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: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -846.527995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.527995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.527995 (E_RNA) where: Base-Base interactions energy: -577.551 where: short stacking energy: -240.428 Base-Backbone interact. energy: -2.697 local terms energy: -266.280661 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -79.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -862.204654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.204654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.204654 (E_RNA) where: Base-Base interactions energy: -585.577 where: short stacking energy: -249.411 Base-Backbone interact. energy: 0.568 local terms energy: -277.196259 where: bonds (distance) C4'-P energy: -50.243 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -79.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -696.601575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.601575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.601575 (E_RNA) where: Base-Base interactions energy: -439.023 where: short stacking energy: -198.916 Base-Backbone interact. energy: 0.001 local terms energy: -257.579522 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -42.961 tors. eta vs tors. theta energy: -57.167 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: 128 Temperature: 1.100000 Total energy: -639.544072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.544072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.544072 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -198.426 Base-Backbone interact. energy: -0.543 local terms energy: -227.322013 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -55.312 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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -633.995953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.995953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.995953 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -178.106 Base-Backbone interact. energy: 1.166 local terms energy: -238.191109 where: bonds (distance) C4'-P energy: -57.639 bonds (distance) P-C4' energy: -49.915 flat angles C4'-P-C4' energy: -53.036 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -461.476410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.476410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.476410 (E_RNA) where: Base-Base interactions energy: -254.867 where: short stacking energy: -133.222 Base-Backbone interact. energy: -1.136 local terms energy: -205.473548 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -54.587 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -383.868402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.868402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.868402 (E_RNA) where: Base-Base interactions energy: -223.413 where: short stacking energy: -100.841 Base-Backbone interact. energy: 1.661 local terms energy: -162.116648 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -23.124 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: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -326.518437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.518437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.518437 (E_RNA) where: Base-Base interactions energy: -167.200 where: short stacking energy: -95.916 Base-Backbone interact. energy: 1.327 local terms energy: -160.644661 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -39.229 flat angles P-C4'-P energy: -29.644 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -296.139890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.139890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.139890 (E_RNA) where: Base-Base interactions energy: -129.294 where: short stacking energy: -79.690 Base-Backbone interact. energy: -1.380 local terms energy: -165.466266 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -939.192600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.192600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.192600 (E_RNA) where: Base-Base interactions energy: -647.224 where: short stacking energy: -284.397 Base-Backbone interact. energy: -0.902 local terms energy: -291.066351 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -91.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -894.841586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.841586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.841586 (E_RNA) where: Base-Base interactions energy: -614.988 where: short stacking energy: -245.132 Base-Backbone interact. energy: 1.466 local terms energy: -281.319347 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -79.596 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -816.648605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.648605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.648605 (E_RNA) where: Base-Base interactions energy: -549.649 where: short stacking energy: -238.374 Base-Backbone interact. energy: -0.282 local terms energy: -266.717483 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -54.385 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -69.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -716.250182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.250182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.250182 (E_RNA) where: Base-Base interactions energy: -460.519 where: short stacking energy: -227.701 Base-Backbone interact. energy: -0.184 local terms energy: -255.547011 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -48.859 flat angles C4'-P-C4' energy: -62.087 flat angles P-C4'-P energy: -47.145 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -670.634359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.634359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.634359 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -205.171 Base-Backbone interact. energy: -0.065 local terms energy: -234.445555 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -56.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -606.007123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.007123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.007123 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -164.879 Base-Backbone interact. energy: -1.182 local terms energy: -208.701668 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -473.027415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.027415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.027415 (E_RNA) where: Base-Base interactions energy: -288.947 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.877 local terms energy: -183.203544 where: bonds (distance) C4'-P energy: -50.555 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -21.768 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: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -417.221525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.221525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.221525 (E_RNA) where: Base-Base interactions energy: -271.495 where: short stacking energy: -109.857 Base-Backbone interact. energy: 0.790 local terms energy: -146.516896 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -302.645746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.645746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.645746 (E_RNA) where: Base-Base interactions energy: -156.597 where: short stacking energy: -84.860 Base-Backbone interact. energy: -1.203 local terms energy: -144.845867 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -314.910946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.910946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.910946 (E_RNA) where: Base-Base interactions energy: -171.783 where: short stacking energy: -101.291 Base-Backbone interact. energy: -0.350 local terms energy: -142.777425 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -948.741490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.741490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.741490 (E_RNA) where: Base-Base interactions energy: -650.760 where: short stacking energy: -281.866 Base-Backbone interact. energy: -0.301 local terms energy: -297.680429 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -83.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -882.199935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.199935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.199935 (E_RNA) where: Base-Base interactions energy: -612.293 where: short stacking energy: -260.816 Base-Backbone interact. energy: 0.577 local terms energy: -270.483834 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -788.557202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.557202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.557202 (E_RNA) where: Base-Base interactions energy: -523.749 where: short stacking energy: -223.966 Base-Backbone interact. energy: -0.637 local terms energy: -264.171436 where: bonds (distance) C4'-P energy: -55.774 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -55.263 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -63.379 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: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -687.122091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.122091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.122091 (E_RNA) where: Base-Base interactions energy: -443.911 where: short stacking energy: -204.527 Base-Backbone interact. energy: -0.410 local terms energy: -242.800484 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -54.000 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: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -649.780705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.780705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.780705 (E_RNA) where: Base-Base interactions energy: -426.164 where: short stacking energy: -202.558 Base-Backbone interact. energy: -1.186 local terms energy: -222.430744 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -596.440539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.440539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440539 (E_RNA) where: Base-Base interactions energy: -395.288 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.504 local terms energy: -200.648652 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -34.954 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: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -408.550402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.550402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.550402 (E_RNA) where: Base-Base interactions energy: -235.299 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.648 local terms energy: -172.602455 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -398.485662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.485662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.485662 (E_RNA) where: Base-Base interactions energy: -214.771 where: short stacking energy: -109.030 Base-Backbone interact. energy: -2.167 local terms energy: -181.548124 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -335.513292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.513292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.513292 (E_RNA) where: Base-Base interactions energy: -174.719 where: short stacking energy: -97.629 Base-Backbone interact. energy: 1.065 local terms energy: -161.859693 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -27.340 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -311.292382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.292382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.292382 (E_RNA) where: Base-Base interactions energy: -143.481 where: short stacking energy: -68.955 Base-Backbone interact. energy: -0.156 local terms energy: -167.654853 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -11.007 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: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -943.093858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.093858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.093858 (E_RNA) where: Base-Base interactions energy: -651.111 where: short stacking energy: -280.042 Base-Backbone interact. energy: -1.191 local terms energy: -290.791224 where: bonds (distance) C4'-P energy: -57.967 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -59.896 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -84.504 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: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -883.849554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.849554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.849554 (E_RNA) where: Base-Base interactions energy: -620.591 where: short stacking energy: -245.849 Base-Backbone interact. energy: 0.007 local terms energy: -263.264792 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -75.433 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: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -815.623681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.623681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.623681 (E_RNA) where: Base-Base interactions energy: -555.545 where: short stacking energy: -235.722 Base-Backbone interact. energy: 0.788 local terms energy: -260.866498 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -54.572 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -68.072 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: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -689.174988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.174988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.174988 (E_RNA) where: Base-Base interactions energy: -447.967 where: short stacking energy: -206.153 Base-Backbone interact. energy: -0.308 local terms energy: -240.899507 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -52.375 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: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -677.296468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.296468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.296468 (E_RNA) where: Base-Base interactions energy: -441.579 where: short stacking energy: -200.608 Base-Backbone interact. energy: 1.572 local terms energy: -237.289434 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -53.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -625.480054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.480054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.480054 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -172.393 Base-Backbone interact. energy: 0.199 local terms energy: -216.277706 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -419.510394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.510394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.510394 (E_RNA) where: Base-Base interactions energy: -243.748 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.734 local terms energy: -175.028256 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -52.057 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -364.002128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.002128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.002128 (E_RNA) where: Base-Base interactions energy: -194.798 where: short stacking energy: -113.450 Base-Backbone interact. energy: 1.653 local terms energy: -170.857206 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -322.088491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.088491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.088491 (E_RNA) where: Base-Base interactions energy: -157.011 where: short stacking energy: -101.000 Base-Backbone interact. energy: 1.069 local terms energy: -166.146635 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -334.391986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.391986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.391986 (E_RNA) where: Base-Base interactions energy: -157.567 where: short stacking energy: -72.637 Base-Backbone interact. energy: -0.788 local terms energy: -176.036707 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -943.549071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.549071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.549071 (E_RNA) where: Base-Base interactions energy: -652.052 where: short stacking energy: -270.459 Base-Backbone interact. energy: -0.286 local terms energy: -291.210280 where: bonds (distance) C4'-P energy: -56.086 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -83.850 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: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -880.752854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.752854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.752854 (E_RNA) where: Base-Base interactions energy: -616.829 where: short stacking energy: -256.572 Base-Backbone interact. energy: 0.482 local terms energy: -264.406234 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -78.482 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -828.953817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.953817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.953817 (E_RNA) where: Base-Base interactions energy: -560.986 where: short stacking energy: -247.524 Base-Backbone interact. energy: -1.058 local terms energy: -266.909526 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -73.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -703.657355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.657355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.657355 (E_RNA) where: Base-Base interactions energy: -456.712 where: short stacking energy: -223.955 Base-Backbone interact. energy: -0.856 local terms energy: -246.089562 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -54.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -651.333040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.333040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.333040 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -174.440 Base-Backbone interact. energy: -0.676 local terms energy: -223.520968 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -42.665 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: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -641.208465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.208465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.208465 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -186.952 Base-Backbone interact. energy: 5.336 local terms energy: -219.942113 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -44.972 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -463.323805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.323805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.323805 (E_RNA) where: Base-Base interactions energy: -249.670 where: short stacking energy: -136.707 Base-Backbone interact. energy: 0.090 local terms energy: -213.743387 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -29.349 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -374.149085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.149085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.149085 (E_RNA) where: Base-Base interactions energy: -194.000 where: short stacking energy: -114.242 Base-Backbone interact. energy: 0.778 local terms energy: -180.927378 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -11.320 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: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -363.870064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.870064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.870064 (E_RNA) where: Base-Base interactions energy: -212.036 where: short stacking energy: -108.717 Base-Backbone interact. energy: -1.061 local terms energy: -150.772897 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -298.764607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.764607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.764607 (E_RNA) where: Base-Base interactions energy: -150.385 where: short stacking energy: -85.691 Base-Backbone interact. energy: 0.430 local terms energy: -148.808754 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -8.641 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -925.883864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.883864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.883864 (E_RNA) where: Base-Base interactions energy: -632.589 where: short stacking energy: -273.426 Base-Backbone interact. energy: -0.983 local terms energy: -292.311915 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -87.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -888.025256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.025256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.025256 (E_RNA) where: Base-Base interactions energy: -611.765 where: short stacking energy: -243.967 Base-Backbone interact. energy: -2.214 local terms energy: -274.046493 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -42.692 tors. eta vs tors. theta energy: -74.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -830.796434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.796434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.796434 (E_RNA) where: Base-Base interactions energy: -552.343 where: short stacking energy: -234.929 Base-Backbone interact. energy: -1.009 local terms energy: -277.444590 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -57.108 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -75.461 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -716.733563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.733563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.733563 (E_RNA) where: Base-Base interactions energy: -464.618 where: short stacking energy: -227.340 Base-Backbone interact. energy: -1.557 local terms energy: -250.558961 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -52.325 flat angles P-C4'-P energy: -37.068 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: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -661.586700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.586700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.586700 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -191.904 Base-Backbone interact. energy: -1.787 local terms energy: -233.407349 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -648.071596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.071596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.071596 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.328 local terms energy: -233.271492 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -52.832 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -448.093406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.093406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.093406 (E_RNA) where: Base-Base interactions energy: -274.856 where: short stacking energy: -124.128 Base-Backbone interact. energy: 0.494 local terms energy: -173.730888 where: bonds (distance) C4'-P energy: -42.856 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -17.752 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: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -395.792364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.792364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.792364 (E_RNA) where: Base-Base interactions energy: -217.747 where: short stacking energy: -108.396 Base-Backbone interact. energy: -1.174 local terms energy: -176.870799 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -5.918 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: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -354.544158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.544158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.544158 (E_RNA) where: Base-Base interactions energy: -179.288 where: short stacking energy: -90.728 Base-Backbone interact. energy: -0.647 local terms energy: -174.608331 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -276.235901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.235901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.235901 (E_RNA) where: Base-Base interactions energy: -133.959 where: short stacking energy: -83.166 Base-Backbone interact. energy: -0.334 local terms energy: -141.942771 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -924.145416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.145416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.145416 (E_RNA) where: Base-Base interactions energy: -636.203 where: short stacking energy: -284.070 Base-Backbone interact. energy: 0.531 local terms energy: -288.473422 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -50.830 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -89.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -871.561881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.561881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.561881 (E_RNA) where: Base-Base interactions energy: -594.004 where: short stacking energy: -244.697 Base-Backbone interact. energy: -0.361 local terms energy: -277.197197 where: bonds (distance) C4'-P energy: -57.586 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -73.212 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: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -841.744348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.744348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.744348 (E_RNA) where: Base-Base interactions energy: -577.856 where: short stacking energy: -241.546 Base-Backbone interact. energy: 0.875 local terms energy: -264.763231 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -69.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -728.264511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.264511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.264511 (E_RNA) where: Base-Base interactions energy: -474.276 where: short stacking energy: -215.675 Base-Backbone interact. energy: -1.724 local terms energy: -252.264385 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -68.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -691.367499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.367499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.367499 (E_RNA) where: Base-Base interactions energy: -457.425 where: short stacking energy: -196.290 Base-Backbone interact. energy: 1.774 local terms energy: -235.716923 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -659.890941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.890941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.890941 (E_RNA) where: Base-Base interactions energy: -437.559 where: short stacking energy: -200.222 Base-Backbone interact. energy: 1.497 local terms energy: -223.829065 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -51.197 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -477.960734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.960734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.960734 (E_RNA) where: Base-Base interactions energy: -291.360 where: short stacking energy: -129.083 Base-Backbone interact. energy: -1.494 local terms energy: -185.107215 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -12.385 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: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -393.219690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.219690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.219690 (E_RNA) where: Base-Base interactions energy: -222.615 where: short stacking energy: -116.762 Base-Backbone interact. energy: -1.070 local terms energy: -169.535145 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -326.372907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.372907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.372907 (E_RNA) where: Base-Base interactions energy: -166.880 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.696 local terms energy: -158.797455 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -223.030775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.030775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.030775 (E_RNA) where: Base-Base interactions energy: -82.626 where: short stacking energy: -58.293 Base-Backbone interact. energy: 0.387 local terms energy: -140.791247 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: 8.093 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -935.583214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.583214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.583214 (E_RNA) where: Base-Base interactions energy: -648.059 where: short stacking energy: -288.136 Base-Backbone interact. energy: 0.853 local terms energy: -288.376771 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -90.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -870.887262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.887262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.887262 (E_RNA) where: Base-Base interactions energy: -598.939 where: short stacking energy: -232.274 Base-Backbone interact. energy: -1.281 local terms energy: -270.667086 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -39.515 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: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -843.046612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.046612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.046612 (E_RNA) where: Base-Base interactions energy: -582.688 where: short stacking energy: -253.107 Base-Backbone interact. energy: 1.714 local terms energy: -262.073355 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -50.079 flat angles P-C4'-P energy: -46.718 tors. eta vs tors. theta energy: -68.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -737.058083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.058083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.058083 (E_RNA) where: Base-Base interactions energy: -497.574 where: short stacking energy: -192.858 Base-Backbone interact. energy: 0.003 local terms energy: -239.487191 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -59.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -709.148961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.148961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.148961 (E_RNA) where: Base-Base interactions energy: -469.291 where: short stacking energy: -217.280 Base-Backbone interact. energy: 1.539 local terms energy: -241.397269 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -56.449 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -63.699 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: 135 Temperature: 1.150000 Total energy: -657.916327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.916327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.916327 (E_RNA) where: Base-Base interactions energy: -424.171 where: short stacking energy: -187.519 Base-Backbone interact. energy: -0.343 local terms energy: -233.402494 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -484.282771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.282771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.282771 (E_RNA) where: Base-Base interactions energy: -302.718 where: short stacking energy: -121.832 Base-Backbone interact. energy: -1.111 local terms energy: -180.453423 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -23.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -393.429845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.429845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.429845 (E_RNA) where: Base-Base interactions energy: -217.344 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.312 local terms energy: -175.773975 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -14.118 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: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -332.811945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.811945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.811945 (E_RNA) where: Base-Base interactions energy: -184.258 where: short stacking energy: -83.992 Base-Backbone interact. energy: -1.337 local terms energy: -147.216379 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -272.747155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.747155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.747155 (E_RNA) where: Base-Base interactions energy: -121.952 where: short stacking energy: -75.339 Base-Backbone interact. energy: -1.854 local terms energy: -148.940997 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: 11.330 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: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -928.413926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.413926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.413926 (E_RNA) where: Base-Base interactions energy: -635.507 where: short stacking energy: -271.005 Base-Backbone interact. energy: -0.112 local terms energy: -292.794972 where: bonds (distance) C4'-P energy: -54.414 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -59.975 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -91.086 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: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -871.100338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.100338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.100338 (E_RNA) where: Base-Base interactions energy: -607.370 where: short stacking energy: -236.856 Base-Backbone interact. energy: -0.116 local terms energy: -263.614597 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -55.938 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -60.561 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -845.268878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.268878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.268878 (E_RNA) where: Base-Base interactions energy: -577.582 where: short stacking energy: -236.563 Base-Backbone interact. energy: -1.275 local terms energy: -266.411847 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -72.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -733.203026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.203026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.203026 (E_RNA) where: Base-Base interactions energy: -491.482 where: short stacking energy: -234.603 Base-Backbone interact. energy: 0.002 local terms energy: -241.722841 where: bonds (distance) C4'-P energy: -47.662 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -66.808 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: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -658.136976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.136976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.136976 (E_RNA) where: Base-Base interactions energy: -430.112 where: short stacking energy: -186.043 Base-Backbone interact. energy: -1.049 local terms energy: -226.976196 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -48.210 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -638.556496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.556496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.556496 (E_RNA) where: Base-Base interactions energy: -410.654 where: short stacking energy: -178.483 Base-Backbone interact. energy: -0.971 local terms energy: -226.930862 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -426.754045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.754045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.754045 (E_RNA) where: Base-Base interactions energy: -242.620 where: short stacking energy: -143.982 Base-Backbone interact. energy: 1.300 local terms energy: -185.434044 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -415.108592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.108592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.108592 (E_RNA) where: Base-Base interactions energy: -244.429 where: short stacking energy: -130.173 Base-Backbone interact. energy: 5.245 local terms energy: -175.925406 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -373.606300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.606300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.606300 (E_RNA) where: Base-Base interactions energy: -204.805 where: short stacking energy: -121.923 Base-Backbone interact. energy: 0.097 local terms energy: -168.898802 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -14.626 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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -272.699566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.699566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.699566 (E_RNA) where: Base-Base interactions energy: -118.220 where: short stacking energy: -88.622 Base-Backbone interact. energy: -1.276 local terms energy: -153.202716 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: 1.504 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: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -935.640972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.640972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.640972 (E_RNA) where: Base-Base interactions energy: -635.228 where: short stacking energy: -279.239 Base-Backbone interact. energy: 1.375 local terms energy: -301.788232 where: bonds (distance) C4'-P energy: -59.632 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -90.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -857.942236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.942236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.942236 (E_RNA) where: Base-Base interactions energy: -585.632 where: short stacking energy: -242.175 Base-Backbone interact. energy: 2.095 local terms energy: -274.405455 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -35.719 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: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -833.289045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.289045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.289045 (E_RNA) where: Base-Base interactions energy: -582.736 where: short stacking energy: -226.289 Base-Backbone interact. energy: 5.071 local terms energy: -255.624254 where: bonds (distance) C4'-P energy: -52.477 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -55.546 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -693.654194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.654194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.654194 (E_RNA) where: Base-Base interactions energy: -466.512 where: short stacking energy: -211.028 Base-Backbone interact. energy: -0.278 local terms energy: -226.864332 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -56.747 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -656.154346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.154346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.154346 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -180.033 Base-Backbone interact. energy: -1.465 local terms energy: -242.228786 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -54.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -643.799851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.799851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.799851 (E_RNA) where: Base-Base interactions energy: -430.108 where: short stacking energy: -195.731 Base-Backbone interact. energy: -1.267 local terms energy: -212.424955 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -51.479 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -412.268792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.268792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.268792 (E_RNA) where: Base-Base interactions energy: -227.399 where: short stacking energy: -129.721 Base-Backbone interact. energy: 0.691 local terms energy: -185.561493 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -54.892 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -433.152127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.152127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.152127 (E_RNA) where: Base-Base interactions energy: -246.915 where: short stacking energy: -136.931 Base-Backbone interact. energy: 0.797 local terms energy: -187.033746 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -52.398 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -348.982707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.982707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.982707 (E_RNA) where: Base-Base interactions energy: -186.179 where: short stacking energy: -102.974 Base-Backbone interact. energy: -0.033 local terms energy: -162.770996 where: bonds (distance) C4'-P energy: -45.854 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -232.215374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.215374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.215374 (E_RNA) where: Base-Base interactions energy: -100.565 where: short stacking energy: -61.581 Base-Backbone interact. energy: 3.299 local terms energy: -134.949333 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -17.237 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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -916.014349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.014349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.014349 (E_RNA) where: Base-Base interactions energy: -639.509 where: short stacking energy: -274.436 Base-Backbone interact. energy: -0.213 local terms energy: -276.292205 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -79.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -868.216953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.216953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.216953 (E_RNA) where: Base-Base interactions energy: -604.109 where: short stacking energy: -261.395 Base-Backbone interact. energy: -1.916 local terms energy: -262.192500 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -73.695 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: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -853.044956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.044956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.044956 (E_RNA) where: Base-Base interactions energy: -597.988 where: short stacking energy: -233.405 Base-Backbone interact. energy: -0.309 local terms energy: -254.747495 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -40.064 tors. eta vs tors. theta energy: -67.744 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -742.016532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.016532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.016532 (E_RNA) where: Base-Base interactions energy: -489.520 where: short stacking energy: -225.588 Base-Backbone interact. energy: 1.041 local terms energy: -253.537687 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -35.319 tors. eta vs tors. theta energy: -68.561 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: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -682.360114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.360114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.360114 (E_RNA) where: Base-Base interactions energy: -430.044 where: short stacking energy: -209.869 Base-Backbone interact. energy: 0.672 local terms energy: -252.988142 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -62.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -650.414805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.414805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.414805 (E_RNA) where: Base-Base interactions energy: -407.422 where: short stacking energy: -183.562 Base-Backbone interact. energy: -0.274 local terms energy: -242.718234 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -58.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -456.699235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.699235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.699235 (E_RNA) where: Base-Base interactions energy: -260.002 where: short stacking energy: -139.245 Base-Backbone interact. energy: -0.235 local terms energy: -196.461817 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -57.356 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -34.106 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: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -406.666780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.666780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.666780 (E_RNA) where: Base-Base interactions energy: -229.071 where: short stacking energy: -93.323 Base-Backbone interact. energy: 0.488 local terms energy: -178.084010 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -56.684 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -12.710 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: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -340.589635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.589635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.589635 (E_RNA) where: Base-Base interactions energy: -180.950 where: short stacking energy: -94.329 Base-Backbone interact. energy: -0.163 local terms energy: -159.476705 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -7.925 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: 138 Temperature: 1.350000 Total energy: -216.388764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.388764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.388764 (E_RNA) where: Base-Base interactions energy: -71.428 where: short stacking energy: -67.183 Base-Backbone interact. energy: -0.810 local terms energy: -144.151026 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: 1.936 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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -924.916806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.916806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.916806 (E_RNA) where: Base-Base interactions energy: -641.688 where: short stacking energy: -270.323 Base-Backbone interact. energy: -0.491 local terms energy: -282.737151 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -82.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -865.914809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.914809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.914809 (E_RNA) where: Base-Base interactions energy: -591.643 where: short stacking energy: -265.191 Base-Backbone interact. energy: 0.174 local terms energy: -274.446583 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -78.603 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: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -860.717818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.717818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.717818 (E_RNA) where: Base-Base interactions energy: -604.053 where: short stacking energy: -243.123 Base-Backbone interact. energy: -1.983 local terms energy: -254.681218 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -71.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -751.344124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.344124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.344124 (E_RNA) where: Base-Base interactions energy: -504.897 where: short stacking energy: -214.466 Base-Backbone interact. energy: -0.553 local terms energy: -245.894039 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -58.239 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -63.400 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -667.211828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.211828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.211828 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -202.748 Base-Backbone interact. energy: -0.489 local terms energy: -229.091585 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -56.334 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: 139 Temperature: 1.150000 Total energy: -676.965406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.965406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.965406 (E_RNA) where: Base-Base interactions energy: -446.181 where: short stacking energy: -196.776 Base-Backbone interact. energy: -1.037 local terms energy: -229.747536 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -437.326044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.326044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.326044 (E_RNA) where: Base-Base interactions energy: -258.043 where: short stacking energy: -135.564 Base-Backbone interact. energy: -1.294 local terms energy: -177.988694 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -17.824 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: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -409.384754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.384754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.384754 (E_RNA) where: Base-Base interactions energy: -231.801 where: short stacking energy: -111.256 Base-Backbone interact. energy: -0.610 local terms energy: -176.973204 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -39.156 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -6.568 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: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -332.831880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.831880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.831880 (E_RNA) where: Base-Base interactions energy: -167.614 where: short stacking energy: -89.151 Base-Backbone interact. energy: -0.644 local terms energy: -164.573794 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -45.106 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -218.718105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.718105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.718105 (E_RNA) where: Base-Base interactions energy: -64.118 where: short stacking energy: -50.307 Base-Backbone interact. energy: -0.847 local terms energy: -153.752177 where: bonds (distance) C4'-P energy: -51.502 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: 11.208 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: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -920.779601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.779601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.779601 (E_RNA) where: Base-Base interactions energy: -622.912 where: short stacking energy: -265.625 Base-Backbone interact. energy: -1.050 local terms energy: -296.817820 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -62.185 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -84.707 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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -849.792615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.792615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.792615 (E_RNA) where: Base-Base interactions energy: -575.094 where: short stacking energy: -238.211 Base-Backbone interact. energy: -0.414 local terms energy: -274.284071 where: bonds (distance) C4'-P energy: -52.087 bonds (distance) P-C4' energy: -48.509 flat angles C4'-P-C4' energy: -57.037 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -70.582 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -864.660611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.660611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.660611 (E_RNA) where: Base-Base interactions energy: -595.266 where: short stacking energy: -245.668 Base-Backbone interact. energy: -1.519 local terms energy: -267.875593 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -61.037 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -75.211 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: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -771.888871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.888871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.888871 (E_RNA) where: Base-Base interactions energy: -516.952 where: short stacking energy: -228.714 Base-Backbone interact. energy: 1.501 local terms energy: -256.438509 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -52.667 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -681.701046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.701046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.701046 (E_RNA) where: Base-Base interactions energy: -446.971 where: short stacking energy: -202.189 Base-Backbone interact. energy: -1.158 local terms energy: -233.571510 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -58.927 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -54.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -665.782411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.782411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.782411 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -182.678 Base-Backbone interact. energy: 1.291 local terms energy: -224.969533 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -55.920 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: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -436.766375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.766375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.766375 (E_RNA) where: Base-Base interactions energy: -258.911 where: short stacking energy: -100.982 Base-Backbone interact. energy: -1.920 local terms energy: -175.935123 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -363.097886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.097886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.097886 (E_RNA) where: Base-Base interactions energy: -209.606 where: short stacking energy: -94.151 Base-Backbone interact. energy: -0.525 local terms energy: -152.966472 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: 3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -358.954167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.954167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.954167 (E_RNA) where: Base-Base interactions energy: -200.823 where: short stacking energy: -103.950 Base-Backbone interact. energy: -0.993 local terms energy: -157.137496 where: bonds (distance) C4'-P energy: -51.180 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -7.183 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: 140 Temperature: 1.350000 Total energy: -246.233685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.233685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.233685 (E_RNA) where: Base-Base interactions energy: -89.243 where: short stacking energy: -87.536 Base-Backbone interact. energy: -0.779 local terms energy: -156.211592 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -923.726567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.726567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.726567 (E_RNA) where: Base-Base interactions energy: -637.372 where: short stacking energy: -276.837 Base-Backbone interact. energy: -0.044 local terms energy: -286.310949 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -62.666 flat angles P-C4'-P energy: -39.576 tors. eta vs tors. theta energy: -86.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -884.332474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.332474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.332474 (E_RNA) where: Base-Base interactions energy: -617.217 where: short stacking energy: -256.219 Base-Backbone interact. energy: -0.586 local terms energy: -266.529537 where: bonds (distance) C4'-P energy: -50.642 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -53.791 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -78.532 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -833.849648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.849648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.849648 (E_RNA) where: Base-Base interactions energy: -570.669 where: short stacking energy: -257.473 Base-Backbone interact. energy: 2.419 local terms energy: -265.599365 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -38.622 tors. eta vs tors. theta energy: -76.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -711.284888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.284888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.284888 (E_RNA) where: Base-Base interactions energy: -491.500 where: short stacking energy: -211.537 Base-Backbone interact. energy: -0.828 local terms energy: -218.957802 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -56.428 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -656.812673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.812673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.812673 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -198.269 Base-Backbone interact. energy: -1.520 local terms energy: -229.978188 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -649.648071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.648071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.648071 (E_RNA) where: Base-Base interactions energy: -407.786 where: short stacking energy: -191.761 Base-Backbone interact. energy: 1.669 local terms energy: -243.530853 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -461.303390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.303390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.303390 (E_RNA) where: Base-Base interactions energy: -277.275 where: short stacking energy: -125.624 Base-Backbone interact. energy: -1.073 local terms energy: -182.955175 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -356.532906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.532906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.532906 (E_RNA) where: Base-Base interactions energy: -182.067 where: short stacking energy: -100.820 Base-Backbone interact. energy: -0.844 local terms energy: -173.622059 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -12.358 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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -337.497346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.497346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.497346 (E_RNA) where: Base-Base interactions energy: -180.057 where: short stacking energy: -92.994 Base-Backbone interact. energy: -2.241 local terms energy: -155.199114 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -30.947 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: 141 Temperature: 1.350000 Total energy: -210.892342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.892342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.892342 (E_RNA) where: Base-Base interactions energy: -91.788 where: short stacking energy: -65.378 Base-Backbone interact. energy: -1.180 local terms energy: -117.924387 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: 7.663 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: 142 Temperature: 0.900000 Total energy: -946.371899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.371899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.371899 (E_RNA) where: Base-Base interactions energy: -640.124 where: short stacking energy: -275.552 Base-Backbone interact. energy: -0.297 local terms energy: -305.950794 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -59.037 flat angles C4'-P-C4' energy: -60.960 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -91.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -867.611867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.611867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.611867 (E_RNA) where: Base-Base interactions energy: -590.717 where: short stacking energy: -236.720 Base-Backbone interact. energy: -0.786 local terms energy: -276.108624 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -60.035 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -68.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -834.048050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.048050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.048050 (E_RNA) where: Base-Base interactions energy: -576.810 where: short stacking energy: -235.326 Base-Backbone interact. energy: -2.218 local terms energy: -255.020942 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -730.717845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.717845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.717845 (E_RNA) where: Base-Base interactions energy: -481.958 where: short stacking energy: -207.914 Base-Backbone interact. energy: -0.170 local terms energy: -248.589924 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -58.127 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -64.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -694.113660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.113660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.113660 (E_RNA) where: Base-Base interactions energy: -446.434 where: short stacking energy: -206.109 Base-Backbone interact. energy: 0.025 local terms energy: -247.704313 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -53.024 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -60.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -623.390497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.390497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.390497 (E_RNA) where: Base-Base interactions energy: -405.101 where: short stacking energy: -174.830 Base-Backbone interact. energy: -1.418 local terms energy: -216.871537 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -41.373 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -404.939188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.939188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.939188 (E_RNA) where: Base-Base interactions energy: -239.191 where: short stacking energy: -131.116 Base-Backbone interact. energy: -0.845 local terms energy: -164.903184 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -33.073 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -366.566543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.566543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.566543 (E_RNA) where: Base-Base interactions energy: -197.317 where: short stacking energy: -96.920 Base-Backbone interact. energy: -0.729 local terms energy: -168.521294 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -12.524 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: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -319.841698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.841698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.841698 (E_RNA) where: Base-Base interactions energy: -141.940 where: short stacking energy: -87.837 Base-Backbone interact. energy: 0.710 local terms energy: -178.611204 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -57.982 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: 1.873 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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -231.342238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.342238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.342238 (E_RNA) where: Base-Base interactions energy: -91.254 where: short stacking energy: -66.082 Base-Backbone interact. energy: -2.197 local terms energy: -137.891064 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -952.068164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.068164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.068164 (E_RNA) where: Base-Base interactions energy: -644.163 where: short stacking energy: -283.804 Base-Backbone interact. energy: -0.348 local terms energy: -307.557226 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -87.999 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: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -857.169310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.169310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.169310 (E_RNA) where: Base-Base interactions energy: -584.881 where: short stacking energy: -254.464 Base-Backbone interact. energy: 2.409 local terms energy: -274.696927 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -78.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -862.071550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.071550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.071550 (E_RNA) where: Base-Base interactions energy: -599.407 where: short stacking energy: -240.787 Base-Backbone interact. energy: -0.891 local terms energy: -261.772831 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -75.824 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: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -733.632189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.632189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.632189 (E_RNA) where: Base-Base interactions energy: -490.060 where: short stacking energy: -213.757 Base-Backbone interact. energy: -1.926 local terms energy: -241.646319 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -68.385 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: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -681.055359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.055359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.055359 (E_RNA) where: Base-Base interactions energy: -450.535 where: short stacking energy: -202.461 Base-Backbone interact. energy: 1.390 local terms energy: -231.910638 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -60.284 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -55.801 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -626.452775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.452775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.452775 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -194.541 Base-Backbone interact. energy: -0.830 local terms energy: -206.230379 where: bonds (distance) C4'-P energy: -49.187 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -430.352329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.352329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.352329 (E_RNA) where: Base-Base interactions energy: -245.996 where: short stacking energy: -133.183 Base-Backbone interact. energy: -1.591 local terms energy: -182.764889 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -375.737472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.737472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.737472 (E_RNA) where: Base-Base interactions energy: -206.728 where: short stacking energy: -118.611 Base-Backbone interact. energy: 0.499 local terms energy: -169.508531 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -327.134857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.134857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.134857 (E_RNA) where: Base-Base interactions energy: -163.671 where: short stacking energy: -101.267 Base-Backbone interact. energy: 2.067 local terms energy: -165.530999 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -18.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -230.293212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.293212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.293212 (E_RNA) where: Base-Base interactions energy: -79.307 where: short stacking energy: -72.789 Base-Backbone interact. energy: -0.936 local terms energy: -150.050486 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -2.577 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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -934.437308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.437308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.437308 (E_RNA) where: Base-Base interactions energy: -643.645 where: short stacking energy: -266.036 Base-Backbone interact. energy: -2.410 local terms energy: -288.381735 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -85.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -855.930245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.930245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.930245 (E_RNA) where: Base-Base interactions energy: -585.427 where: short stacking energy: -256.588 Base-Backbone interact. energy: -1.326 local terms energy: -269.177155 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -75.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -856.033695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.033695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.033695 (E_RNA) where: Base-Base interactions energy: -605.763 where: short stacking energy: -234.034 Base-Backbone interact. energy: 5.702 local terms energy: -255.973417 where: bonds (distance) C4'-P energy: -55.292 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -763.946011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.946011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.946011 (E_RNA) where: Base-Base interactions energy: -530.397 where: short stacking energy: -218.642 Base-Backbone interact. energy: 0.839 local terms energy: -234.388272 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -667.891731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.891731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.891731 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -204.314 Base-Backbone interact. energy: 2.366 local terms energy: -231.272358 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -39.441 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -633.048250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.048250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.048250 (E_RNA) where: Base-Base interactions energy: -408.669 where: short stacking energy: -191.534 Base-Backbone interact. energy: 6.107 local terms energy: -230.486052 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -61.803 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -425.372260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.372260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.372260 (E_RNA) where: Base-Base interactions energy: -232.037 where: short stacking energy: -117.778 Base-Backbone interact. energy: 1.593 local terms energy: -194.928300 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -44.648 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -377.106656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.106656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.106656 (E_RNA) where: Base-Base interactions energy: -207.076 where: short stacking energy: -128.064 Base-Backbone interact. energy: -1.834 local terms energy: -168.196339 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -50.763 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -10.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -333.726989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.726989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.726989 (E_RNA) where: Base-Base interactions energy: -188.422 where: short stacking energy: -93.777 Base-Backbone interact. energy: -1.151 local terms energy: -144.153931 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -213.818092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.818092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.818092 (E_RNA) where: Base-Base interactions energy: -79.104 where: short stacking energy: -65.134 Base-Backbone interact. energy: 0.862 local terms energy: -135.575810 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: 6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -936.200094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.200094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.200094 (E_RNA) where: Base-Base interactions energy: -642.915 where: short stacking energy: -278.118 Base-Backbone interact. energy: 0.396 local terms energy: -293.681829 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -61.910 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -87.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -875.036549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.036549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.036549 (E_RNA) where: Base-Base interactions energy: -605.337 where: short stacking energy: -235.785 Base-Backbone interact. energy: -0.054 local terms energy: -269.644885 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -53.743 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -72.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -829.055106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.055106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.055106 (E_RNA) where: Base-Base interactions energy: -560.682 where: short stacking energy: -237.081 Base-Backbone interact. energy: -0.202 local terms energy: -268.171854 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -63.828 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -74.250 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -745.808117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.808117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.808117 (E_RNA) where: Base-Base interactions energy: -515.043 where: short stacking energy: -211.825 Base-Backbone interact. energy: 5.713 local terms energy: -236.477742 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -55.252 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: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -657.754995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.754995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.754995 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -195.153 Base-Backbone interact. energy: -0.979 local terms energy: -231.705598 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -587.149690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.149690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.149690 (E_RNA) where: Base-Base interactions energy: -393.779 where: short stacking energy: -179.258 Base-Backbone interact. energy: 0.737 local terms energy: -194.107123 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -411.215931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.215931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.215931 (E_RNA) where: Base-Base interactions energy: -233.660 where: short stacking energy: -114.579 Base-Backbone interact. energy: 0.507 local terms energy: -178.062131 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -9.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -387.063620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.063620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.063620 (E_RNA) where: Base-Base interactions energy: -209.489 where: short stacking energy: -115.348 Base-Backbone interact. energy: -1.973 local terms energy: -175.601359 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -340.452038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.452038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.452038 (E_RNA) where: Base-Base interactions energy: -187.735 where: short stacking energy: -107.654 Base-Backbone interact. energy: -1.774 local terms energy: -150.942262 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -224.297406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.297406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.297406 (E_RNA) where: Base-Base interactions energy: -70.825 where: short stacking energy: -64.463 Base-Backbone interact. energy: -1.751 local terms energy: -151.720755 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: 4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -944.179611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.179611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.179611 (E_RNA) where: Base-Base interactions energy: -655.998 where: short stacking energy: -288.770 Base-Backbone interact. energy: -0.120 local terms energy: -288.061516 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -61.449 flat angles P-C4'-P energy: -42.438 tors. eta vs tors. theta energy: -90.251 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -890.318214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.318214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.318214 (E_RNA) where: Base-Base interactions energy: -607.644 where: short stacking energy: -252.199 Base-Backbone interact. energy: -1.026 local terms energy: -281.648012 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -39.722 tors. eta vs tors. theta energy: -75.271 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: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -838.017441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.017441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.017441 (E_RNA) where: Base-Base interactions energy: -574.226 where: short stacking energy: -240.613 Base-Backbone interact. energy: -1.233 local terms energy: -262.558266 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -48.875 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -70.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -758.443437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.443437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.443437 (E_RNA) where: Base-Base interactions energy: -515.314 where: short stacking energy: -227.056 Base-Backbone interact. energy: -0.359 local terms energy: -242.770365 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -62.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -603.694066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.694066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.694066 (E_RNA) where: Base-Base interactions energy: -384.842 where: short stacking energy: -179.489 Base-Backbone interact. energy: -1.140 local terms energy: -217.711649 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -44.124 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -47.162 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: 146 Temperature: 1.150000 Total energy: -628.705968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.705968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.705968 (E_RNA) where: Base-Base interactions energy: -403.636 where: short stacking energy: -180.378 Base-Backbone interact. energy: -0.418 local terms energy: -224.652706 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -39.759 tors. eta vs tors. theta energy: -46.977 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -462.631746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.631746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.631746 (E_RNA) where: Base-Base interactions energy: -275.014 where: short stacking energy: -130.570 Base-Backbone interact. energy: 8.724 local terms energy: -196.341681 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -349.216599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.216599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.216599 (E_RNA) where: Base-Base interactions energy: -175.381 where: short stacking energy: -97.626 Base-Backbone interact. energy: -1.204 local terms energy: -172.631609 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -354.323048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.323048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.323048 (E_RNA) where: Base-Base interactions energy: -182.275 where: short stacking energy: -109.198 Base-Backbone interact. energy: 0.302 local terms energy: -172.350550 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -14.455 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: 146 Temperature: 1.350000 Total energy: -224.982351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.982351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.982351 (E_RNA) where: Base-Base interactions energy: -94.518 where: short stacking energy: -73.189 Base-Backbone interact. energy: -1.407 local terms energy: -129.057737 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: 3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -950.229789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.229789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.229789 (E_RNA) where: Base-Base interactions energy: -651.085 where: short stacking energy: -279.993 Base-Backbone interact. energy: -0.375 local terms energy: -298.769812 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -54.077 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -86.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -885.598869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.598869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.598869 (E_RNA) where: Base-Base interactions energy: -615.139 where: short stacking energy: -260.748 Base-Backbone interact. energy: 1.367 local terms energy: -271.827234 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -78.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -832.811646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.811646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.811646 (E_RNA) where: Base-Base interactions energy: -574.134 where: short stacking energy: -240.250 Base-Backbone interact. energy: 0.265 local terms energy: -258.942802 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -53.901 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -31.802 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: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -764.040781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.040781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.040781 (E_RNA) where: Base-Base interactions energy: -530.031 where: short stacking energy: -225.449 Base-Backbone interact. energy: -0.154 local terms energy: -233.856300 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -56.436 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -627.000385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.000385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.000385 (E_RNA) where: Base-Base interactions energy: -394.732 where: short stacking energy: -192.258 Base-Backbone interact. energy: -1.184 local terms energy: -231.084369 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -655.673735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.673735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.673735 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -205.848 Base-Backbone interact. energy: -0.233 local terms energy: -226.959978 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -426.064831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.064831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.064831 (E_RNA) where: Base-Base interactions energy: -250.979 where: short stacking energy: -127.364 Base-Backbone interact. energy: -2.685 local terms energy: -172.400442 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -28.106 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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -339.871113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.871113 (E_RNA) where: Base-Base interactions energy: -165.150 where: short stacking energy: -95.395 Base-Backbone interact. energy: -1.183 local terms energy: -173.538102 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -305.657472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.657472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.657472 (E_RNA) where: Base-Base interactions energy: -146.669 where: short stacking energy: -88.458 Base-Backbone interact. energy: -0.821 local terms energy: -158.167400 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -211.903361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.903361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.903361 (E_RNA) where: Base-Base interactions energy: -66.045 where: short stacking energy: -52.372 Base-Backbone interact. energy: 0.489 local terms energy: -146.347970 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -951.565483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.565483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.565483 (E_RNA) where: Base-Base interactions energy: -657.295 where: short stacking energy: -278.773 Base-Backbone interact. energy: 0.223 local terms energy: -294.493555 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -39.907 tors. eta vs tors. theta energy: -88.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -867.360767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.360767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.360767 (E_RNA) where: Base-Base interactions energy: -590.804 where: short stacking energy: -238.361 Base-Backbone interact. energy: 0.926 local terms energy: -277.482422 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -67.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -803.623411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.623411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.623411 (E_RNA) where: Base-Base interactions energy: -527.295 where: short stacking energy: -228.851 Base-Backbone interact. energy: -1.376 local terms energy: -274.952493 where: bonds (distance) C4'-P energy: -61.422 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -65.105 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -60.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -761.514899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.514899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.514899 (E_RNA) where: Base-Base interactions energy: -518.041 where: short stacking energy: -231.207 Base-Backbone interact. energy: 1.135 local terms energy: -244.609665 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -72.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -650.889819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.889819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.889819 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -204.922 Base-Backbone interact. energy: 1.421 local terms energy: -239.054816 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -39.291 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: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -624.384024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.384024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.384024 (E_RNA) where: Base-Base interactions energy: -405.768 where: short stacking energy: -208.065 Base-Backbone interact. energy: 0.889 local terms energy: -219.505710 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -484.572494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.572494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.572494 (E_RNA) where: Base-Base interactions energy: -295.931 where: short stacking energy: -118.924 Base-Backbone interact. energy: -1.629 local terms energy: -187.011780 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -32.794 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: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -336.703750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.703750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.703750 (E_RNA) where: Base-Base interactions energy: -179.063 where: short stacking energy: -106.389 Base-Backbone interact. energy: -1.054 local terms energy: -156.586595 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -10.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -246.564399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.564399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.564399 (E_RNA) where: Base-Base interactions energy: -84.807 where: short stacking energy: -60.705 Base-Backbone interact. energy: -0.027 local terms energy: -161.730875 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -27.673 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -295.709085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.709085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.709085 (E_RNA) where: Base-Base interactions energy: -151.789 where: short stacking energy: -91.506 Base-Backbone interact. energy: 2.189 local terms energy: -146.109762 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -10.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -935.815913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.815913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.815913 (E_RNA) where: Base-Base interactions energy: -653.955 where: short stacking energy: -270.284 Base-Backbone interact. energy: -0.010 local terms energy: -281.850655 where: bonds (distance) C4'-P energy: -43.412 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -87.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -895.793153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.793153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.793153 (E_RNA) where: Base-Base interactions energy: -619.611 where: short stacking energy: -255.496 Base-Backbone interact. energy: -1.693 local terms energy: -274.489144 where: bonds (distance) C4'-P energy: -54.044 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -73.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -799.413579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.413579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.413579 (E_RNA) where: Base-Base interactions energy: -548.725 where: short stacking energy: -224.514 Base-Backbone interact. energy: 2.085 local terms energy: -252.773717 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -57.556 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -56.317 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -801.452968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.452968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.452968 (E_RNA) where: Base-Base interactions energy: -548.228 where: short stacking energy: -229.135 Base-Backbone interact. energy: -1.082 local terms energy: -252.142500 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -68.165 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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -642.931685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.931685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.931685 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -200.176 Base-Backbone interact. energy: 1.403 local terms energy: -220.525030 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -602.887021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.887021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.887021 (E_RNA) where: Base-Base interactions energy: -393.683 where: short stacking energy: -171.915 Base-Backbone interact. energy: 0.065 local terms energy: -209.269461 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -492.104163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.104163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.104163 (E_RNA) where: Base-Base interactions energy: -318.929 where: short stacking energy: -138.808 Base-Backbone interact. energy: 0.822 local terms energy: -173.997385 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -46.006 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -357.478908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.478908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.478908 (E_RNA) where: Base-Base interactions energy: -189.187 where: short stacking energy: -100.425 Base-Backbone interact. energy: -3.230 local terms energy: -165.061856 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -5.932 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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -259.914455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.914455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.914455 (E_RNA) where: Base-Base interactions energy: -101.364 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.836 local terms energy: -157.714374 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -310.473119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.473119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.473119 (E_RNA) where: Base-Base interactions energy: -162.093 where: short stacking energy: -96.173 Base-Backbone interact. energy: -0.921 local terms energy: -147.458968 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -0.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -944.551236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.551236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.551236 (E_RNA) where: Base-Base interactions energy: -646.342 where: short stacking energy: -273.618 Base-Backbone interact. energy: -0.664 local terms energy: -297.545116 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -44.416 tors. eta vs tors. theta energy: -88.816 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -906.955218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.955218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.955218 (E_RNA) where: Base-Base interactions energy: -620.851 where: short stacking energy: -232.652 Base-Backbone interact. energy: -1.017 local terms energy: -285.087359 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -62.390 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -75.445 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: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -824.373092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.373092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.373092 (E_RNA) where: Base-Base interactions energy: -565.411 where: short stacking energy: -232.338 Base-Backbone interact. energy: -1.337 local terms energy: -257.624890 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -48.549 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -74.253 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: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -787.138575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.138575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.138575 (E_RNA) where: Base-Base interactions energy: -520.269 where: short stacking energy: -233.217 Base-Backbone interact. energy: -0.809 local terms energy: -266.060503 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -70.628 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -676.611697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.611697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.611697 (E_RNA) where: Base-Base interactions energy: -445.400 where: short stacking energy: -210.704 Base-Backbone interact. energy: 1.418 local terms energy: -232.629539 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -648.536428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.536428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.536428 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -177.830 Base-Backbone interact. energy: 0.023 local terms energy: -231.827819 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -51.285 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -488.314722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.314722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.314722 (E_RNA) where: Base-Base interactions energy: -286.269 where: short stacking energy: -144.265 Base-Backbone interact. energy: -2.710 local terms energy: -199.335835 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -24.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -347.683532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.683532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.683532 (E_RNA) where: Base-Base interactions energy: -177.412 where: short stacking energy: -85.297 Base-Backbone interact. energy: -0.743 local terms energy: -169.528379 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -10.735 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: 150 Temperature: 1.300000 Total energy: -255.169281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.169281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.169281 (E_RNA) where: Base-Base interactions energy: -108.492 where: short stacking energy: -76.409 Base-Backbone interact. energy: -2.555 local terms energy: -144.122687 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: 0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -305.787309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.787309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.787309 (E_RNA) where: Base-Base interactions energy: -152.397 where: short stacking energy: -73.127 Base-Backbone interact. energy: -0.897 local terms energy: -152.492865 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -956.081976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.081976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.081976 (E_RNA) where: Base-Base interactions energy: -655.176 where: short stacking energy: -282.897 Base-Backbone interact. energy: -0.915 local terms energy: -299.991378 where: bonds (distance) C4'-P energy: -57.948 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -62.165 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -89.461 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -884.067977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.067977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.067977 (E_RNA) where: Base-Base interactions energy: -620.831 where: short stacking energy: -248.350 Base-Backbone interact. energy: -1.701 local terms energy: -261.535371 where: bonds (distance) C4'-P energy: -56.755 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -68.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -849.073639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.073639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.073639 (E_RNA) where: Base-Base interactions energy: -571.653 where: short stacking energy: -247.304 Base-Backbone interact. energy: -1.306 local terms energy: -276.114995 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -58.722 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -76.079 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -785.699901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.699901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.699901 (E_RNA) where: Base-Base interactions energy: -533.000 where: short stacking energy: -214.523 Base-Backbone interact. energy: -1.786 local terms energy: -250.913461 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -60.444 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -670.081963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.081963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.081963 (E_RNA) where: Base-Base interactions energy: -451.111 where: short stacking energy: -204.304 Base-Backbone interact. energy: 0.265 local terms energy: -219.235346 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -51.636 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -620.708727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.708727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.708727 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -179.997 Base-Backbone interact. energy: -2.024 local terms energy: -220.944573 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -56.049 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -495.937134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.937134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.937134 (E_RNA) where: Base-Base interactions energy: -287.984 where: short stacking energy: -130.776 Base-Backbone interact. energy: -1.034 local terms energy: -206.918938 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -35.291 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: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -372.240438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.240438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.240438 (E_RNA) where: Base-Base interactions energy: -211.828 where: short stacking energy: -120.141 Base-Backbone interact. energy: -0.021 local terms energy: -160.390590 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -222.546682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.546682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.546682 (E_RNA) where: Base-Base interactions energy: -98.042 where: short stacking energy: -71.590 Base-Backbone interact. energy: -1.451 local terms energy: -123.054030 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: 9.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -317.372422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.372422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.372422 (E_RNA) where: Base-Base interactions energy: -150.110 where: short stacking energy: -83.379 Base-Backbone interact. energy: 2.277 local terms energy: -169.538703 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -8.495 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: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -957.708367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.708367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.708367 (E_RNA) where: Base-Base interactions energy: -656.465 where: short stacking energy: -285.725 Base-Backbone interact. energy: -0.689 local terms energy: -300.553602 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -89.912 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -876.451530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.451530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.451530 (E_RNA) where: Base-Base interactions energy: -592.069 where: short stacking energy: -240.287 Base-Backbone interact. energy: -1.954 local terms energy: -282.428348 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -809.632342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.632342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.632342 (E_RNA) where: Base-Base interactions energy: -547.987 where: short stacking energy: -230.345 Base-Backbone interact. energy: -1.273 local terms energy: -260.371943 where: bonds (distance) C4'-P energy: -52.155 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -789.290734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.290734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.290734 (E_RNA) where: Base-Base interactions energy: -545.795 where: short stacking energy: -232.389 Base-Backbone interact. energy: -0.640 local terms energy: -242.856547 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -46.606 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -73.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -697.461973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.461973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.461973 (E_RNA) where: Base-Base interactions energy: -462.315 where: short stacking energy: -217.642 Base-Backbone interact. energy: -0.324 local terms energy: -234.822986 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -56.244 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: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -629.009412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.009412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.009412 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -192.579 Base-Backbone interact. energy: -1.506 local terms energy: -231.732188 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -532.246617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.246617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.246617 (E_RNA) where: Base-Base interactions energy: -320.606 where: short stacking energy: -144.332 Base-Backbone interact. energy: 0.850 local terms energy: -212.490489 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -373.094537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.094537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.094537 (E_RNA) where: Base-Base interactions energy: -189.404 where: short stacking energy: -101.372 Base-Backbone interact. energy: 1.463 local terms energy: -185.153531 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -16.556 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: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -325.290574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.290574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.290574 (E_RNA) where: Base-Base interactions energy: -145.845 where: short stacking energy: -89.949 Base-Backbone interact. energy: -1.013 local terms energy: -178.432494 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -9.826 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: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -223.365871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.365871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.365871 (E_RNA) where: Base-Base interactions energy: -87.949 where: short stacking energy: -67.782 Base-Backbone interact. energy: -0.134 local terms energy: -135.282772 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: 16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -947.214641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.214641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.214641 (E_RNA) where: Base-Base interactions energy: -653.853 where: short stacking energy: -291.527 Base-Backbone interact. energy: -0.378 local terms energy: -292.983130 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -59.814 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -83.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -886.516474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.516474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.516474 (E_RNA) where: Base-Base interactions energy: -608.821 where: short stacking energy: -248.231 Base-Backbone interact. energy: -1.909 local terms energy: -275.786862 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -74.099 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: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -816.290271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.290271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.290271 (E_RNA) where: Base-Base interactions energy: -568.800 where: short stacking energy: -224.341 Base-Backbone interact. energy: -1.346 local terms energy: -246.144891 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -66.027 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: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -797.500517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.500517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.500517 (E_RNA) where: Base-Base interactions energy: -551.271 where: short stacking energy: -239.558 Base-Backbone interact. energy: -0.151 local terms energy: -246.079194 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -75.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -675.130897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.130897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.130897 (E_RNA) where: Base-Base interactions energy: -444.051 where: short stacking energy: -187.098 Base-Backbone interact. energy: -0.903 local terms energy: -230.176542 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -637.769779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.769779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.769779 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -184.152 Base-Backbone interact. energy: -1.421 local terms energy: -218.732720 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -499.378352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.378352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.378352 (E_RNA) where: Base-Base interactions energy: -316.612 where: short stacking energy: -149.438 Base-Backbone interact. energy: -1.170 local terms energy: -181.596893 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -342.557745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.557745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.557745 (E_RNA) where: Base-Base interactions energy: -170.742 where: short stacking energy: -116.750 Base-Backbone interact. energy: 1.113 local terms energy: -172.928326 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -10.280 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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -355.971150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.971150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.971150 (E_RNA) where: Base-Base interactions energy: -197.194 where: short stacking energy: -104.694 Base-Backbone interact. energy: -0.889 local terms energy: -157.888296 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -15.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -267.032131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.032131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.032131 (E_RNA) where: Base-Base interactions energy: -106.257 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.611 local terms energy: -160.163724 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: 7.101 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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -947.722064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.722064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.722064 (E_RNA) where: Base-Base interactions energy: -654.472 where: short stacking energy: -278.153 Base-Backbone interact. energy: -0.683 local terms energy: -292.567462 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -46.536 tors. eta vs tors. theta energy: -83.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -885.618474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.618474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.618474 (E_RNA) where: Base-Base interactions energy: -624.807 where: short stacking energy: -252.484 Base-Backbone interact. energy: 1.595 local terms energy: -262.406437 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -53.811 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -72.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -829.893062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.893062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.893062 (E_RNA) where: Base-Base interactions energy: -574.129 where: short stacking energy: -229.692 Base-Backbone interact. energy: -1.240 local terms energy: -254.524132 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -67.497 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -777.521996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.521996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.521996 (E_RNA) where: Base-Base interactions energy: -525.020 where: short stacking energy: -236.822 Base-Backbone interact. energy: -0.242 local terms energy: -252.260249 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -67.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -656.544004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.544004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.544004 (E_RNA) where: Base-Base interactions energy: -429.165 where: short stacking energy: -201.751 Base-Backbone interact. energy: -0.285 local terms energy: -227.094564 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -55.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -656.647908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.647908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.647908 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.862 local terms energy: -233.782614 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -533.503347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.503347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.503347 (E_RNA) where: Base-Base interactions energy: -349.893 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.796 local terms energy: -182.814316 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -32.204 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: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -343.112637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.112637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.112637 (E_RNA) where: Base-Base interactions energy: -170.334 where: short stacking energy: -82.357 Base-Backbone interact. energy: -0.089 local terms energy: -172.689511 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -52.161 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -337.763466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.763466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.763466 (E_RNA) where: Base-Base interactions energy: -179.107 where: short stacking energy: -103.036 Base-Backbone interact. energy: 2.611 local terms energy: -161.266865 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -8.315 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: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -240.644247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.644247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.644247 (E_RNA) where: Base-Base interactions energy: -94.071 where: short stacking energy: -72.930 Base-Backbone interact. energy: -1.004 local terms energy: -145.569077 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: 4.535 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: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -935.138169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.138169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.138169 (E_RNA) where: Base-Base interactions energy: -641.589 where: short stacking energy: -284.006 Base-Backbone interact. energy: -0.968 local terms energy: -292.580851 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -55.082 flat angles C4'-P-C4' energy: -61.208 flat angles P-C4'-P energy: -42.630 tors. eta vs tors. theta energy: -88.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -875.283578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.283578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.283578 (E_RNA) where: Base-Base interactions energy: -608.903 where: short stacking energy: -248.760 Base-Backbone interact. energy: 1.003 local terms energy: -267.383455 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -67.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -806.136521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.136521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.136521 (E_RNA) where: Base-Base interactions energy: -559.588 where: short stacking energy: -211.711 Base-Backbone interact. energy: -0.264 local terms energy: -246.284091 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -62.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -793.856141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.856141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.856141 (E_RNA) where: Base-Base interactions energy: -555.833 where: short stacking energy: -253.269 Base-Backbone interact. energy: -0.847 local terms energy: -237.176732 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -72.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -676.454405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.454405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.454405 (E_RNA) where: Base-Base interactions energy: -444.021 where: short stacking energy: -214.680 Base-Backbone interact. energy: -0.473 local terms energy: -231.960838 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -66.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -642.107261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.107261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.107261 (E_RNA) where: Base-Base interactions energy: -447.710 where: short stacking energy: -176.990 Base-Backbone interact. energy: -1.734 local terms energy: -192.662698 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -540.842501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.842501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.842501 (E_RNA) where: Base-Base interactions energy: -338.888 where: short stacking energy: -147.878 Base-Backbone interact. energy: -0.708 local terms energy: -201.246537 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -34.211 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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -359.877099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.877099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.877099 (E_RNA) where: Base-Base interactions energy: -189.455 where: short stacking energy: -91.180 Base-Backbone interact. energy: -2.164 local terms energy: -168.258273 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -10.929 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: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -325.662518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.662518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.662518 (E_RNA) where: Base-Base interactions energy: -188.921 where: short stacking energy: -87.520 Base-Backbone interact. energy: 0.237 local terms energy: -136.978403 where: bonds (distance) C4'-P energy: -42.298 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: 3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -233.124668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.124668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.124668 (E_RNA) where: Base-Base interactions energy: -67.089 where: short stacking energy: -65.256 Base-Backbone interact. energy: 3.498 local terms energy: -169.533544 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: 6.522 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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -965.330164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.330164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.330164 (E_RNA) where: Base-Base interactions energy: -653.885 where: short stacking energy: -285.114 Base-Backbone interact. energy: -0.092 local terms energy: -311.353028 where: bonds (distance) C4'-P energy: -56.123 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -65.948 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -89.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -892.186644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.186644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.186644 (E_RNA) where: Base-Base interactions energy: -604.632 where: short stacking energy: -260.809 Base-Backbone interact. energy: -0.755 local terms energy: -286.799549 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -56.562 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -41.806 tors. eta vs tors. theta energy: -75.141 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: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -818.520250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.520250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.520250 (E_RNA) where: Base-Base interactions energy: -561.175 where: short stacking energy: -240.376 Base-Backbone interact. energy: -0.687 local terms energy: -256.658288 where: bonds (distance) C4'-P energy: -46.755 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -73.593 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: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -790.083096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.083096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.083096 (E_RNA) where: Base-Base interactions energy: -539.679 where: short stacking energy: -211.251 Base-Backbone interact. energy: -0.869 local terms energy: -249.535615 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -60.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -651.945586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.945586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.945586 (E_RNA) where: Base-Base interactions energy: -423.950 where: short stacking energy: -201.523 Base-Backbone interact. energy: -1.469 local terms energy: -226.526959 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -622.119315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.119315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.119315 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.152 local terms energy: -211.356607 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -528.321588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.321588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.321588 (E_RNA) where: Base-Base interactions energy: -335.508 where: short stacking energy: -140.272 Base-Backbone interact. energy: -0.951 local terms energy: -191.862555 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -358.320097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.320097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.320097 (E_RNA) where: Base-Base interactions energy: -194.897 where: short stacking energy: -105.878 Base-Backbone interact. energy: -1.356 local terms energy: -162.066644 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -344.089867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.089867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.089867 (E_RNA) where: Base-Base interactions energy: -155.969 where: short stacking energy: -85.226 Base-Backbone interact. energy: -0.595 local terms energy: -187.525906 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -235.585813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.585813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.585813 (E_RNA) where: Base-Base interactions energy: -92.725 where: short stacking energy: -63.372 Base-Backbone interact. energy: 1.979 local terms energy: -144.839426 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -50.536 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -4.725 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: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -958.527784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.527784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.527784 (E_RNA) where: Base-Base interactions energy: -668.053 where: short stacking energy: -284.802 Base-Backbone interact. energy: -1.165 local terms energy: -289.309020 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -87.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -891.782836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.782836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.782836 (E_RNA) where: Base-Base interactions energy: -636.050 where: short stacking energy: -257.902 Base-Backbone interact. energy: 0.098 local terms energy: -255.830005 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -68.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -807.180317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.180317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.180317 (E_RNA) where: Base-Base interactions energy: -547.830 where: short stacking energy: -233.821 Base-Backbone interact. energy: -0.010 local terms energy: -259.340848 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -66.626 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -795.336038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.336038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.336038 (E_RNA) where: Base-Base interactions energy: -534.161 where: short stacking energy: -225.315 Base-Backbone interact. energy: -1.486 local terms energy: -259.688745 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -69.555 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -662.333179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.333179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.333179 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -199.505 Base-Backbone interact. energy: 2.817 local terms energy: -244.949328 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -572.117054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.117054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117054 (E_RNA) where: Base-Base interactions energy: -355.501 where: short stacking energy: -142.208 Base-Backbone interact. energy: -1.547 local terms energy: -215.069349 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -611.428652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.428652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.428652 (E_RNA) where: Base-Base interactions energy: -390.801 where: short stacking energy: -181.846 Base-Backbone interact. energy: -3.152 local terms energy: -217.475599 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -351.223591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.223591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.223591 (E_RNA) where: Base-Base interactions energy: -177.081 where: short stacking energy: -102.316 Base-Backbone interact. energy: 1.535 local terms energy: -175.677680 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -355.485198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.485198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.485198 (E_RNA) where: Base-Base interactions energy: -219.900 where: short stacking energy: -99.735 Base-Backbone interact. energy: -1.727 local terms energy: -133.858869 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -36.944 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -220.236468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.236468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.236468 (E_RNA) where: Base-Base interactions energy: -72.041 where: short stacking energy: -68.394 Base-Backbone interact. energy: 0.158 local terms energy: -148.353996 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: 7.789 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -940.746646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.746646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.746646 (E_RNA) where: Base-Base interactions energy: -656.063 where: short stacking energy: -283.991 Base-Backbone interact. energy: -0.112 local terms energy: -284.571681 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -63.544 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -87.961 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: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -894.536157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.536157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.536157 (E_RNA) where: Base-Base interactions energy: -623.315 where: short stacking energy: -242.501 Base-Backbone interact. energy: 1.108 local terms energy: -272.329391 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -43.628 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: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -791.692356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.692356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.692356 (E_RNA) where: Base-Base interactions energy: -515.677 where: short stacking energy: -230.791 Base-Backbone interact. energy: 0.108 local terms energy: -276.123440 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -60.960 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -68.380 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: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -784.535827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.535827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.535827 (E_RNA) where: Base-Base interactions energy: -541.075 where: short stacking energy: -223.856 Base-Backbone interact. energy: -0.961 local terms energy: -242.500634 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -68.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -663.273760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.273760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.273760 (E_RNA) where: Base-Base interactions energy: -419.680 where: short stacking energy: -198.269 Base-Backbone interact. energy: -1.216 local terms energy: -242.377942 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -54.759 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: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -600.433477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.433477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.433477 (E_RNA) where: Base-Base interactions energy: -397.905 where: short stacking energy: -165.456 Base-Backbone interact. energy: 1.229 local terms energy: -203.757352 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -585.561918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.561918 (E_RNA) where: Base-Base interactions energy: -383.484 where: short stacking energy: -170.915 Base-Backbone interact. energy: -2.303 local terms energy: -199.775088 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -31.578 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: 158 Temperature: 1.250000 Total energy: -352.883119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.883119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.883119 (E_RNA) where: Base-Base interactions energy: -184.544 where: short stacking energy: -120.545 Base-Backbone interact. energy: -0.352 local terms energy: -167.986993 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -398.760819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.760819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.760819 (E_RNA) where: Base-Base interactions energy: -231.872 where: short stacking energy: -117.820 Base-Backbone interact. energy: -0.312 local terms energy: -166.576472 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -225.219513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.219513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.219513 (E_RNA) where: Base-Base interactions energy: -70.778 where: short stacking energy: -65.258 Base-Backbone interact. energy: -1.006 local terms energy: -153.435710 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: 6.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -938.775525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.775525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.775525 (E_RNA) where: Base-Base interactions energy: -646.260 where: short stacking energy: -271.917 Base-Backbone interact. energy: -1.631 local terms energy: -290.884935 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -61.695 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -81.527 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: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -900.260686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.260686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.260686 (E_RNA) where: Base-Base interactions energy: -622.554 where: short stacking energy: -247.538 Base-Backbone interact. energy: -0.477 local terms energy: -277.229352 where: bonds (distance) C4'-P energy: -56.594 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -73.928 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -784.728459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.728459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.728459 (E_RNA) where: Base-Base interactions energy: -539.446 where: short stacking energy: -230.172 Base-Backbone interact. energy: -0.116 local terms energy: -245.167077 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -798.369620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.369620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.369620 (E_RNA) where: Base-Base interactions energy: -561.179 where: short stacking energy: -242.755 Base-Backbone interact. energy: -0.400 local terms energy: -236.791148 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -657.500601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.500601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.500601 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -201.476 Base-Backbone interact. energy: -1.125 local terms energy: -225.900119 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -56.540 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: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -588.934806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.934806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934806 (E_RNA) where: Base-Base interactions energy: -378.416 where: short stacking energy: -159.490 Base-Backbone interact. energy: 0.920 local terms energy: -211.439025 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -26.649 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -555.871424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.871424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.871424 (E_RNA) where: Base-Base interactions energy: -357.021 where: short stacking energy: -149.673 Base-Backbone interact. energy: -1.167 local terms energy: -197.683892 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -34.156 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: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -349.938672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.938672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.938672 (E_RNA) where: Base-Base interactions energy: -191.657 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.211 local terms energy: -158.070291 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -351.588609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.588609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.588609 (E_RNA) where: Base-Base interactions energy: -180.774 where: short stacking energy: -117.075 Base-Backbone interact. energy: -0.278 local terms energy: -170.535876 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -8.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -234.332123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.332123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.332123 (E_RNA) where: Base-Base interactions energy: -99.939 where: short stacking energy: -66.992 Base-Backbone interact. energy: -1.789 local terms energy: -132.603755 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: 4.845 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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -940.795905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.795905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.795905 (E_RNA) where: Base-Base interactions energy: -652.084 where: short stacking energy: -283.939 Base-Backbone interact. energy: -0.399 local terms energy: -288.313703 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -89.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -892.456759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.456759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.456759 (E_RNA) where: Base-Base interactions energy: -617.986 where: short stacking energy: -257.141 Base-Backbone interact. energy: -0.374 local terms energy: -274.096147 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -57.953 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -76.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -826.319007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.319007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.319007 (E_RNA) where: Base-Base interactions energy: -570.033 where: short stacking energy: -225.549 Base-Backbone interact. energy: -3.491 local terms energy: -252.794691 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -36.875 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -818.002837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.002837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.002837 (E_RNA) where: Base-Base interactions energy: -555.891 where: short stacking energy: -245.661 Base-Backbone interact. energy: -0.355 local terms energy: -261.756868 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -79.211 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -661.783819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.783819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.783819 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -212.054 Base-Backbone interact. energy: -1.032 local terms energy: -240.318359 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -56.149 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: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -574.564474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.564474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.564474 (E_RNA) where: Base-Base interactions energy: -380.899 where: short stacking energy: -178.870 Base-Backbone interact. energy: -0.248 local terms energy: -193.417391 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -39.377 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -584.320767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.320767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.320767 (E_RNA) where: Base-Base interactions energy: -368.519 where: short stacking energy: -152.967 Base-Backbone interact. energy: 4.016 local terms energy: -219.817282 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -39.721 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: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -358.360780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.360780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.360780 (E_RNA) where: Base-Base interactions energy: -200.061 where: short stacking energy: -115.504 Base-Backbone interact. energy: -0.994 local terms energy: -157.305800 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -2.059 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: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -326.555710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.555710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.555710 (E_RNA) where: Base-Base interactions energy: -164.510 where: short stacking energy: -107.572 Base-Backbone interact. energy: 6.560 local terms energy: -168.605724 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -9.813 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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -231.469465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.469465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.469465 (E_RNA) where: Base-Base interactions energy: -86.295 where: short stacking energy: -61.484 Base-Backbone interact. energy: -0.711 local terms energy: -144.463477 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -28.113 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: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -950.477406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.477406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.477406 (E_RNA) where: Base-Base interactions energy: -657.127 where: short stacking energy: -284.530 Base-Backbone interact. energy: -0.319 local terms energy: -293.031975 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -64.163 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -90.018 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: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -882.192508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.192508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.192508 (E_RNA) where: Base-Base interactions energy: -602.004 where: short stacking energy: -239.750 Base-Backbone interact. energy: -1.122 local terms energy: -279.066785 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -73.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -808.555528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.555528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.555528 (E_RNA) where: Base-Base interactions energy: -573.397 where: short stacking energy: -237.297 Base-Backbone interact. energy: -0.164 local terms energy: -234.995058 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -29.481 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: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -813.218111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.218111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.218111 (E_RNA) where: Base-Base interactions energy: -544.638 where: short stacking energy: -230.553 Base-Backbone interact. energy: -1.114 local terms energy: -267.466998 where: bonds (distance) C4'-P energy: -52.249 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -63.755 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -74.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -681.275494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.275494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.275494 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -204.734 Base-Backbone interact. energy: -1.024 local terms energy: -249.548076 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -579.652225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.652225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.652225 (E_RNA) where: Base-Base interactions energy: -388.010 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.336 local terms energy: -191.306012 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -588.027161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027161 (E_RNA) where: Base-Base interactions energy: -392.966 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.578 local terms energy: -194.482694 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -37.989 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -345.608229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.608229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.608229 (E_RNA) where: Base-Base interactions energy: -174.134 where: short stacking energy: -112.602 Base-Backbone interact. energy: -1.569 local terms energy: -169.904965 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -12.706 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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -339.373071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.373071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.373071 (E_RNA) where: Base-Base interactions energy: -173.751 where: short stacking energy: -109.030 Base-Backbone interact. energy: 0.922 local terms energy: -166.544043 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -227.139857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.139857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.139857 (E_RNA) where: Base-Base interactions energy: -79.518 where: short stacking energy: -57.506 Base-Backbone interact. energy: -1.538 local terms energy: -146.084234 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: 17.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -941.531079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.531079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.531079 (E_RNA) where: Base-Base interactions energy: -647.311 where: short stacking energy: -285.601 Base-Backbone interact. energy: 0.016 local terms energy: -294.236363 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -84.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -873.039429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.039429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.039429 (E_RNA) where: Base-Base interactions energy: -609.965 where: short stacking energy: -243.012 Base-Backbone interact. energy: 0.507 local terms energy: -263.581145 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -60.226 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -72.440 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -823.180001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.180001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.180001 (E_RNA) where: Base-Base interactions energy: -552.793 where: short stacking energy: -251.366 Base-Backbone interact. energy: 0.659 local terms energy: -271.045913 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -77.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -796.404295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.404295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.404295 (E_RNA) where: Base-Base interactions energy: -555.176 where: short stacking energy: -221.952 Base-Backbone interact. energy: -1.244 local terms energy: -239.984097 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -651.935680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.935680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.935680 (E_RNA) where: Base-Base interactions energy: -417.481 where: short stacking energy: -210.357 Base-Backbone interact. energy: -0.733 local terms energy: -233.721502 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -56.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -570.349982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.349982 (E_RNA) where: Base-Base interactions energy: -373.431 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.575 local terms energy: -196.343349 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -28.627 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: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -610.489070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.489070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.489070 (E_RNA) where: Base-Base interactions energy: -382.644 where: short stacking energy: -161.222 Base-Backbone interact. energy: 3.655 local terms energy: -231.500642 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -57.356 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -362.434248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.434248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.434248 (E_RNA) where: Base-Base interactions energy: -203.692 where: short stacking energy: -109.329 Base-Backbone interact. energy: 0.684 local terms energy: -159.427021 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -10.667 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: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -314.980047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.980047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.980047 (E_RNA) where: Base-Base interactions energy: -170.444 where: short stacking energy: -89.177 Base-Backbone interact. energy: 1.554 local terms energy: -146.090008 where: bonds (distance) C4'-P energy: -37.808 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: 11.659 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: 162 Temperature: 1.350000 Total energy: -227.453430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.453430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.453430 (E_RNA) where: Base-Base interactions energy: -73.461 where: short stacking energy: -66.453 Base-Backbone interact. energy: -0.074 local terms energy: -153.918396 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: 0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -939.385672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.385672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.385672 (E_RNA) where: Base-Base interactions energy: -629.402 where: short stacking energy: -280.758 Base-Backbone interact. energy: -0.618 local terms energy: -309.365902 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -62.867 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -92.684 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: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -870.667318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.667318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.667318 (E_RNA) where: Base-Base interactions energy: -606.111 where: short stacking energy: -230.746 Base-Backbone interact. energy: -0.474 local terms energy: -264.083140 where: bonds (distance) C4'-P energy: -58.745 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -54.665 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -68.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -829.000342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.000342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.000342 (E_RNA) where: Base-Base interactions energy: -549.551 where: short stacking energy: -237.630 Base-Backbone interact. energy: -0.620 local terms energy: -278.830005 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -75.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -825.812211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.812211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.812211 (E_RNA) where: Base-Base interactions energy: -579.590 where: short stacking energy: -243.284 Base-Backbone interact. energy: -2.851 local terms energy: -243.370499 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -644.703727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.703727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.703727 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -194.112 Base-Backbone interact. energy: -0.685 local terms energy: -247.358322 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -52.205 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: 163 Temperature: 1.150000 Total energy: -664.495153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.495153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.495153 (E_RNA) where: Base-Base interactions energy: -451.426 where: short stacking energy: -187.534 Base-Backbone interact. energy: -0.009 local terms energy: -213.060036 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -31.357 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -547.700815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.700815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.700815 (E_RNA) where: Base-Base interactions energy: -351.534 where: short stacking energy: -147.151 Base-Backbone interact. energy: 0.612 local terms energy: -196.778594 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -389.131667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.131667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.131667 (E_RNA) where: Base-Base interactions energy: -234.206 where: short stacking energy: -108.312 Base-Backbone interact. energy: -2.288 local terms energy: -152.637882 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -38.239 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -2.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -343.238170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.238170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.238170 (E_RNA) where: Base-Base interactions energy: -186.747 where: short stacking energy: -101.737 Base-Backbone interact. energy: 2.432 local terms energy: -158.922862 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -2.532 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -214.729036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.729036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.729036 (E_RNA) where: Base-Base interactions energy: -69.127 where: short stacking energy: -55.406 Base-Backbone interact. energy: 2.745 local terms energy: -148.346260 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -943.324314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.324314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.324314 (E_RNA) where: Base-Base interactions energy: -640.747 where: short stacking energy: -276.543 Base-Backbone interact. energy: -0.283 local terms energy: -302.294647 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -88.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -873.177113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.177113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.177113 (E_RNA) where: Base-Base interactions energy: -623.116 where: short stacking energy: -250.093 Base-Backbone interact. energy: -0.544 local terms energy: -249.517030 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -67.082 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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -828.053718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.053718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.053718 (E_RNA) where: Base-Base interactions energy: -564.241 where: short stacking energy: -244.990 Base-Backbone interact. energy: -0.480 local terms energy: -263.332852 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -74.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -806.284545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.284545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.284545 (E_RNA) where: Base-Base interactions energy: -564.641 where: short stacking energy: -234.738 Base-Backbone interact. energy: -0.776 local terms energy: -240.867175 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -61.770 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: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -662.085126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.085126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.085126 (E_RNA) where: Base-Base interactions energy: -456.858 where: short stacking energy: -190.656 Base-Backbone interact. energy: 0.541 local terms energy: -205.767653 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -597.914977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.914977 (E_RNA) where: Base-Base interactions energy: -376.920 where: short stacking energy: -168.599 Base-Backbone interact. energy: -1.469 local terms energy: -219.525994 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -31.182 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -520.512660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.512660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.512660 (E_RNA) where: Base-Base interactions energy: -331.073 where: short stacking energy: -153.292 Base-Backbone interact. energy: 1.846 local terms energy: -191.285591 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -28.514 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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -480.190860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.190860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.190860 (E_RNA) where: Base-Base interactions energy: -276.362 where: short stacking energy: -156.362 Base-Backbone interact. energy: -2.596 local terms energy: -201.233635 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -249.275480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.275480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.275480 (E_RNA) where: Base-Base interactions energy: -115.645 where: short stacking energy: -82.292 Base-Backbone interact. energy: -1.021 local terms energy: -132.609218 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: 7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -307.505756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.505756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.505756 (E_RNA) where: Base-Base interactions energy: -146.491 where: short stacking energy: -89.012 Base-Backbone interact. energy: -1.724 local terms energy: -159.291403 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: 3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -943.754364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.754364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.754364 (E_RNA) where: Base-Base interactions energy: -649.704 where: short stacking energy: -285.662 Base-Backbone interact. energy: 1.233 local terms energy: -295.283326 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -67.288 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -89.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -868.803198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.803198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.803198 (E_RNA) where: Base-Base interactions energy: -608.224 where: short stacking energy: -244.617 Base-Backbone interact. energy: 1.176 local terms energy: -261.755610 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -39.212 tors. eta vs tors. theta energy: -72.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -849.006945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.006945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.006945 (E_RNA) where: Base-Base interactions energy: -577.355 where: short stacking energy: -236.793 Base-Backbone interact. energy: -0.661 local terms energy: -270.991232 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -73.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -805.591424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.591424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.591424 (E_RNA) where: Base-Base interactions energy: -564.329 where: short stacking energy: -238.433 Base-Backbone interact. energy: -0.229 local terms energy: -241.033076 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -672.742972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.742972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.742972 (E_RNA) where: Base-Base interactions energy: -452.396 where: short stacking energy: -196.297 Base-Backbone interact. energy: -1.178 local terms energy: -219.168934 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -38.672 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -567.503302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.503302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.503302 (E_RNA) where: Base-Base interactions energy: -367.002 where: short stacking energy: -188.406 Base-Backbone interact. energy: -1.500 local terms energy: -199.001721 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -50.251 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -562.203774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.203774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.203774 (E_RNA) where: Base-Base interactions energy: -352.291 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.997 local terms energy: -208.915334 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -54.538 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -40.315 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -457.872592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.872592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.872592 (E_RNA) where: Base-Base interactions energy: -280.159 where: short stacking energy: -128.245 Base-Backbone interact. energy: -0.081 local terms energy: -177.632602 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -41.139 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -13.579 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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -278.411534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.411534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.411534 (E_RNA) where: Base-Base interactions energy: -138.255 where: short stacking energy: -88.572 Base-Backbone interact. energy: 1.309 local terms energy: -141.465258 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: 6.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -319.209427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.209427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.209427 (E_RNA) where: Base-Base interactions energy: -161.771 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.837 local terms energy: -156.602025 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -10.435 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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -942.425411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.425411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.425411 (E_RNA) where: Base-Base interactions energy: -667.569 where: short stacking energy: -281.139 Base-Backbone interact. energy: -0.420 local terms energy: -274.436938 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -88.706 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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -871.530478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.530478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.530478 (E_RNA) where: Base-Base interactions energy: -616.923 where: short stacking energy: -255.273 Base-Backbone interact. energy: 0.806 local terms energy: -255.413025 where: bonds (distance) C4'-P energy: -53.131 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -73.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -853.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.502895 (E_RNA) where: Base-Base interactions energy: -572.956 where: short stacking energy: -238.522 Base-Backbone interact. energy: -0.299 local terms energy: -280.248262 where: bonds (distance) C4'-P energy: -51.599 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -59.759 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -87.593 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: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -792.107865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.107865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.107865 (E_RNA) where: Base-Base interactions energy: -550.482 where: short stacking energy: -240.002 Base-Backbone interact. energy: -4.192 local terms energy: -237.433872 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -71.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -664.343996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.343996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.343996 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -176.771 Base-Backbone interact. energy: -1.351 local terms energy: -222.404337 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -41.864 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: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -612.799232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.799232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.799232 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -182.375 Base-Backbone interact. energy: 0.297 local terms energy: -228.748037 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -576.912663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.912663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.912663 (E_RNA) where: Base-Base interactions energy: -382.856 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.241 local terms energy: -193.815533 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -448.735306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.735306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.735306 (E_RNA) where: Base-Base interactions energy: -260.420 where: short stacking energy: -136.545 Base-Backbone interact. energy: -1.099 local terms energy: -187.215711 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -307.276487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.276487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.276487 (E_RNA) where: Base-Base interactions energy: -136.876 where: short stacking energy: -77.450 Base-Backbone interact. energy: -0.652 local terms energy: -169.748981 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -27.514 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: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -308.620454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.620454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.620454 (E_RNA) where: Base-Base interactions energy: -175.859 where: short stacking energy: -82.509 Base-Backbone interact. energy: -1.108 local terms energy: -131.653424 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -39.262 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: 9.237 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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -949.319298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.319298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.319298 (E_RNA) where: Base-Base interactions energy: -657.504 where: short stacking energy: -277.487 Base-Backbone interact. energy: -0.472 local terms energy: -291.342854 where: bonds (distance) C4'-P energy: -48.099 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -90.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -858.162064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.162064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.162064 (E_RNA) where: Base-Base interactions energy: -599.021 where: short stacking energy: -250.802 Base-Backbone interact. energy: 0.587 local terms energy: -259.727308 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -69.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -846.140496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.140496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.140496 (E_RNA) where: Base-Base interactions energy: -574.177 where: short stacking energy: -263.673 Base-Backbone interact. energy: 0.519 local terms energy: -272.482712 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -83.011 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: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -795.058600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.058600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.058600 (E_RNA) where: Base-Base interactions energy: -551.433 where: short stacking energy: -229.415 Base-Backbone interact. energy: -0.639 local terms energy: -242.986420 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -69.382 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -674.306893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.306893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.306893 (E_RNA) where: Base-Base interactions energy: -448.936 where: short stacking energy: -191.902 Base-Backbone interact. energy: -0.831 local terms energy: -224.539376 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -46.702 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: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -595.194161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.194161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194161 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -164.340 Base-Backbone interact. energy: -1.368 local terms energy: -214.903952 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -560.328447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.328447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.328447 (E_RNA) where: Base-Base interactions energy: -339.951 where: short stacking energy: -157.328 Base-Backbone interact. energy: 0.241 local terms energy: -220.618613 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -443.583672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.583672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.583672 (E_RNA) where: Base-Base interactions energy: -260.701 where: short stacking energy: -135.205 Base-Backbone interact. energy: -1.283 local terms energy: -181.599083 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -29.030 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: 167 Temperature: 1.300000 Total energy: -330.261956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.261956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.261956 (E_RNA) where: Base-Base interactions energy: -174.038 where: short stacking energy: -100.920 Base-Backbone interact. energy: -2.101 local terms energy: -154.122865 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -303.544608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.544608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.544608 (E_RNA) where: Base-Base interactions energy: -145.256 where: short stacking energy: -78.422 Base-Backbone interact. energy: -1.585 local terms energy: -156.704086 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: 2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -939.478454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.478454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.478454 (E_RNA) where: Base-Base interactions energy: -636.152 where: short stacking energy: -286.440 Base-Backbone interact. energy: -1.396 local terms energy: -301.929723 where: bonds (distance) C4'-P energy: -57.126 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -61.278 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -90.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -886.968912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.968912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.968912 (E_RNA) where: Base-Base interactions energy: -607.975 where: short stacking energy: -251.268 Base-Backbone interact. energy: -0.446 local terms energy: -278.548201 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -55.446 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -78.077 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: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -862.886579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.886579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.886579 (E_RNA) where: Base-Base interactions energy: -585.993 where: short stacking energy: -269.093 Base-Backbone interact. energy: 0.180 local terms energy: -277.073458 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -84.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -792.376519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.376519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.376519 (E_RNA) where: Base-Base interactions energy: -544.568 where: short stacking energy: -230.548 Base-Backbone interact. energy: 2.288 local terms energy: -250.096849 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -68.325 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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -663.167404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.167404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.167404 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -175.504 Base-Backbone interact. energy: -0.248 local terms energy: -239.529611 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -574.873709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.873709 (E_RNA) where: Base-Base interactions energy: -364.542 where: short stacking energy: -167.656 Base-Backbone interact. energy: -2.375 local terms energy: -207.956512 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -35.580 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: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -585.877871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.877871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877871 (E_RNA) where: Base-Base interactions energy: -368.523 where: short stacking energy: -181.666 Base-Backbone interact. energy: -0.768 local terms energy: -216.586611 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -443.625683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.625683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.625683 (E_RNA) where: Base-Base interactions energy: -271.193 where: short stacking energy: -125.591 Base-Backbone interact. energy: -0.687 local terms energy: -171.746187 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -318.828198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.828198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.828198 (E_RNA) where: Base-Base interactions energy: -160.627 where: short stacking energy: -96.258 Base-Backbone interact. energy: 1.116 local terms energy: -159.317544 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -293.646721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.646721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.646721 (E_RNA) where: Base-Base interactions energy: -139.602 where: short stacking energy: -60.177 Base-Backbone interact. energy: -0.663 local terms energy: -153.381771 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -40.017 flat angles P-C4'-P energy: -24.658 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -948.594497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.594497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.594497 (E_RNA) where: Base-Base interactions energy: -643.809 where: short stacking energy: -288.440 Base-Backbone interact. energy: 0.083 local terms energy: -304.868568 where: bonds (distance) C4'-P energy: -58.930 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -61.779 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -90.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -885.767553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.767553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.767553 (E_RNA) where: Base-Base interactions energy: -614.645 where: short stacking energy: -248.828 Base-Backbone interact. energy: 0.477 local terms energy: -271.599618 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -38.166 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: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -839.835845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.835845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.835845 (E_RNA) where: Base-Base interactions energy: -579.325 where: short stacking energy: -247.325 Base-Backbone interact. energy: -1.027 local terms energy: -259.484225 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -76.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -768.886893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.886893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.886893 (E_RNA) where: Base-Base interactions energy: -533.949 where: short stacking energy: -222.366 Base-Backbone interact. energy: -0.633 local terms energy: -234.304349 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -65.796 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: 169 Temperature: 1.100000 Total energy: -633.835913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.835913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.835913 (E_RNA) where: Base-Base interactions energy: -428.350 where: short stacking energy: -177.025 Base-Backbone interact. energy: -1.872 local terms energy: -203.613788 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -594.137418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.137418 (E_RNA) where: Base-Base interactions energy: -394.862 where: short stacking energy: -178.318 Base-Backbone interact. energy: -0.594 local terms energy: -198.681776 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -30.549 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: 169 Temperature: 1.200000 Total energy: -574.738988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.738988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.738988 (E_RNA) where: Base-Base interactions energy: -360.747 where: short stacking energy: -146.471 Base-Backbone interact. energy: 0.168 local terms energy: -214.159432 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -447.082412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.082412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.082412 (E_RNA) where: Base-Base interactions energy: -274.431 where: short stacking energy: -125.308 Base-Backbone interact. energy: -0.565 local terms energy: -172.086264 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -7.286 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: 169 Temperature: 1.300000 Total energy: -318.233491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.233491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.233491 (E_RNA) where: Base-Base interactions energy: -173.894 where: short stacking energy: -94.778 Base-Backbone interact. energy: -0.270 local terms energy: -144.069974 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -29.543 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: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -307.408080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.408080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.408080 (E_RNA) where: Base-Base interactions energy: -151.796 where: short stacking energy: -81.206 Base-Backbone interact. energy: -1.477 local terms energy: -154.134884 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -7.878 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: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -924.510681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.510681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.510681 (E_RNA) where: Base-Base interactions energy: -632.094 where: short stacking energy: -288.001 Base-Backbone interact. energy: 0.964 local terms energy: -293.380942 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -60.431 flat angles C4'-P-C4' energy: -58.221 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -86.553 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: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -872.212637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.212637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.212637 (E_RNA) where: Base-Base interactions energy: -607.333 where: short stacking energy: -253.274 Base-Backbone interact. energy: -1.679 local terms energy: -263.200756 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -79.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -826.952613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.952613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.952613 (E_RNA) where: Base-Base interactions energy: -555.239 where: short stacking energy: -234.851 Base-Backbone interact. energy: -0.789 local terms energy: -270.925088 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -71.879 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: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -779.783946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.783946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.783946 (E_RNA) where: Base-Base interactions energy: -534.849 where: short stacking energy: -213.379 Base-Backbone interact. energy: -0.523 local terms energy: -244.411671 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -37.484 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -634.373399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.373399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.373399 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -187.207 Base-Backbone interact. energy: 6.684 local terms energy: -211.940381 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -630.354991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.354991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.354991 (E_RNA) where: Base-Base interactions energy: -402.847 where: short stacking energy: -184.249 Base-Backbone interact. energy: -0.818 local terms energy: -226.690096 where: bonds (distance) C4'-P energy: -43.680 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -54.792 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -572.610566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.610566 (E_RNA) where: Base-Base interactions energy: -373.555 where: short stacking energy: -161.994 Base-Backbone interact. energy: 0.845 local terms energy: -199.900347 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -457.947958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.947958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.947958 (E_RNA) where: Base-Base interactions energy: -261.269 where: short stacking energy: -140.455 Base-Backbone interact. energy: -2.042 local terms energy: -194.637752 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -332.129996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.129996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.129996 (E_RNA) where: Base-Base interactions energy: -183.033 where: short stacking energy: -86.031 Base-Backbone interact. energy: -0.821 local terms energy: -148.275761 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -16.079 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -294.721867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.721867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.721867 (E_RNA) where: Base-Base interactions energy: -150.844 where: short stacking energy: -88.194 Base-Backbone interact. energy: 0.879 local terms energy: -144.757079 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -0.726 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: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -930.997980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.997980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.997980 (E_RNA) where: Base-Base interactions energy: -639.695 where: short stacking energy: -274.099 Base-Backbone interact. energy: 0.176 local terms energy: -291.479044 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -89.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -854.537600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.537600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.537600 (E_RNA) where: Base-Base interactions energy: -582.349 where: short stacking energy: -242.974 Base-Backbone interact. energy: -1.339 local terms energy: -270.849594 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -56.932 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -73.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -810.643421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.643421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.643421 (E_RNA) where: Base-Base interactions energy: -530.685 where: short stacking energy: -227.810 Base-Backbone interact. energy: 0.470 local terms energy: -280.428901 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -55.753 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -80.317 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: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -800.743323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.743323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.743323 (E_RNA) where: Base-Base interactions energy: -567.195 where: short stacking energy: -223.370 Base-Backbone interact. energy: -0.493 local terms energy: -233.055682 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -52.987 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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -609.637695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.637695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.637695 (E_RNA) where: Base-Base interactions energy: -393.613 where: short stacking energy: -180.681 Base-Backbone interact. energy: -0.620 local terms energy: -215.404413 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -41.270 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: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -588.136871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.136871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136871 (E_RNA) where: Base-Base interactions energy: -386.715 where: short stacking energy: -161.916 Base-Backbone interact. energy: -1.662 local terms energy: -199.759898 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -624.967764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.967764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.967764 (E_RNA) where: Base-Base interactions energy: -404.918 where: short stacking energy: -190.556 Base-Backbone interact. energy: -1.860 local terms energy: -218.189523 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -53.697 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: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -426.027974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.027974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.027974 (E_RNA) where: Base-Base interactions energy: -252.686 where: short stacking energy: -117.625 Base-Backbone interact. energy: -2.158 local terms energy: -171.183529 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -19.221 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: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -296.186943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.186943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.186943 (E_RNA) where: Base-Base interactions energy: -150.747 where: short stacking energy: -79.820 Base-Backbone interact. energy: -1.644 local terms energy: -143.795878 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -39.095 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: 4.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -290.381492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.381492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.381492 (E_RNA) where: Base-Base interactions energy: -135.512 where: short stacking energy: -78.117 Base-Backbone interact. energy: -0.749 local terms energy: -154.119905 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -956.243276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.243276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.243276 (E_RNA) where: Base-Base interactions energy: -659.483 where: short stacking energy: -289.986 Base-Backbone interact. energy: -0.971 local terms energy: -295.789902 where: bonds (distance) C4'-P energy: -57.016 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -59.166 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -88.984 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -863.742734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.742734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.742734 (E_RNA) where: Base-Base interactions energy: -586.271 where: short stacking energy: -244.477 Base-Backbone interact. energy: 2.815 local terms energy: -280.287158 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -44.941 tors. eta vs tors. theta energy: -76.926 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: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -807.443807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.443807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.443807 (E_RNA) where: Base-Base interactions energy: -549.340 where: short stacking energy: -226.903 Base-Backbone interact. energy: -1.270 local terms energy: -256.833822 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -54.325 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -59.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -784.479139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.479139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.479139 (E_RNA) where: Base-Base interactions energy: -527.966 where: short stacking energy: -235.871 Base-Backbone interact. energy: -0.563 local terms energy: -255.950343 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -49.927 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -70.212 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -632.684571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.684571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.684571 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -180.559 Base-Backbone interact. energy: -0.467 local terms energy: -215.295963 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -552.317572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.317572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.317572 (E_RNA) where: Base-Base interactions energy: -340.190 where: short stacking energy: -140.861 Base-Backbone interact. energy: 0.612 local terms energy: -212.739791 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -54.838 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -605.170733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.170733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.170733 (E_RNA) where: Base-Base interactions energy: -382.153 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.886 local terms energy: -222.131685 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -54.557 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -47.815 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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -488.144088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.144088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.144088 (E_RNA) where: Base-Base interactions energy: -284.156 where: short stacking energy: -150.697 Base-Backbone interact. energy: -1.202 local terms energy: -202.785997 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -323.631313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.631313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.631313 (E_RNA) where: Base-Base interactions energy: -167.185 where: short stacking energy: -92.222 Base-Backbone interact. energy: 0.724 local terms energy: -157.170256 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -275.280259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.280259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.280259 (E_RNA) where: Base-Base interactions energy: -118.314 where: short stacking energy: -71.608 Base-Backbone interact. energy: 0.038 local terms energy: -157.004454 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: 0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -952.709948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.709948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.709948 (E_RNA) where: Base-Base interactions energy: -654.100 where: short stacking energy: -295.651 Base-Backbone interact. energy: -0.671 local terms energy: -297.938777 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -88.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -848.801346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.801346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.801346 (E_RNA) where: Base-Base interactions energy: -586.825 where: short stacking energy: -258.473 Base-Backbone interact. energy: -0.497 local terms energy: -261.479431 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -54.046 flat angles C4'-P-C4' energy: -55.828 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -72.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -804.756821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.756821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.756821 (E_RNA) where: Base-Base interactions energy: -563.207 where: short stacking energy: -222.140 Base-Backbone interact. energy: -0.609 local terms energy: -240.940355 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -56.089 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -783.112471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.112471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.112471 (E_RNA) where: Base-Base interactions energy: -525.431 where: short stacking energy: -234.007 Base-Backbone interact. energy: 1.296 local terms energy: -258.976933 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -53.496 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -71.561 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: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -657.999412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.999412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.999412 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -192.512 Base-Backbone interact. energy: -0.617 local terms energy: -217.308987 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -46.227 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: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -597.183548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.183548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183548 (E_RNA) where: Base-Base interactions energy: -392.058 where: short stacking energy: -184.933 Base-Backbone interact. energy: -1.690 local terms energy: -203.435511 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -510.835272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.835272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.835272 (E_RNA) where: Base-Base interactions energy: -329.905 where: short stacking energy: -159.260 Base-Backbone interact. energy: 1.640 local terms energy: -182.570149 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -27.381 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -479.568623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.568623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.568623 (E_RNA) where: Base-Base interactions energy: -292.148 where: short stacking energy: -148.597 Base-Backbone interact. energy: -1.498 local terms energy: -185.922674 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -45.866 flat angles C4'-P-C4' energy: -47.717 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -28.789 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: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -320.954920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.954920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.954920 (E_RNA) where: Base-Base interactions energy: -173.912 where: short stacking energy: -104.322 Base-Backbone interact. energy: 2.199 local terms energy: -149.241986 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -16.304 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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -236.578177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.578177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.578177 (E_RNA) where: Base-Base interactions energy: -86.606 where: short stacking energy: -80.475 Base-Backbone interact. energy: -0.156 local terms energy: -149.816932 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -2.134 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: 174 Temperature: 0.900000 Total energy: -946.208002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.208002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.208002 (E_RNA) where: Base-Base interactions energy: -667.872 where: short stacking energy: -281.628 Base-Backbone interact. energy: -0.954 local terms energy: -277.381542 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -44.601 tors. eta vs tors. theta energy: -85.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -823.338745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.338745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.338745 (E_RNA) where: Base-Base interactions energy: -572.766 where: short stacking energy: -240.339 Base-Backbone interact. energy: -1.956 local terms energy: -248.616963 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -52.567 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -39.342 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -820.288699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.288699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.288699 (E_RNA) where: Base-Base interactions energy: -550.299 where: short stacking energy: -251.694 Base-Backbone interact. energy: -1.043 local terms energy: -268.946441 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -78.141 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: 174 Temperature: 1.050000 Total energy: -781.572070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.572070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.572070 (E_RNA) where: Base-Base interactions energy: -554.302 where: short stacking energy: -210.625 Base-Backbone interact. energy: 1.121 local terms energy: -228.390528 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -663.396431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.396431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.396431 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -193.805 Base-Backbone interact. energy: 1.265 local terms energy: -232.828963 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -614.754740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.754740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.754740 (E_RNA) where: Base-Base interactions energy: -396.931 where: short stacking energy: -181.157 Base-Backbone interact. energy: 0.869 local terms energy: -218.692620 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -50.783 flat angles C4'-P-C4' energy: -51.184 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -47.229 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: 174 Temperature: 1.200000 Total energy: -555.667717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.667717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.667717 (E_RNA) where: Base-Base interactions energy: -359.295 where: short stacking energy: -142.655 Base-Backbone interact. energy: -2.788 local terms energy: -193.584127 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -54.246 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -35.132 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: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -487.167248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.167248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.167248 (E_RNA) where: Base-Base interactions energy: -266.333 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.698 local terms energy: -220.135412 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -342.188026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.188026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.188026 (E_RNA) where: Base-Base interactions energy: -180.649 where: short stacking energy: -94.910 Base-Backbone interact. energy: 1.324 local terms energy: -162.862104 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -219.167542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.167542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.167542 (E_RNA) where: Base-Base interactions energy: -89.002 where: short stacking energy: -64.484 Base-Backbone interact. energy: -0.600 local terms energy: -129.565976 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: 9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -933.573049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.573049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.573049 (E_RNA) where: Base-Base interactions energy: -638.199 where: short stacking energy: -266.618 Base-Backbone interact. energy: -0.553 local terms energy: -294.821119 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -57.278 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -87.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -854.113745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.113745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.113745 (E_RNA) where: Base-Base interactions energy: -581.714 where: short stacking energy: -249.878 Base-Backbone interact. energy: -0.380 local terms energy: -272.019783 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -58.501 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -80.916 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: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -830.652902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.652902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.652902 (E_RNA) where: Base-Base interactions energy: -566.204 where: short stacking energy: -229.976 Base-Backbone interact. energy: -1.928 local terms energy: -262.520495 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -52.216 flat angles C4'-P-C4' energy: -56.212 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -77.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -788.472930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.472930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.472930 (E_RNA) where: Base-Base interactions energy: -544.420 where: short stacking energy: -217.218 Base-Backbone interact. energy: 0.388 local terms energy: -244.440674 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -57.110 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -58.352 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: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -662.006444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.006444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.006444 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -164.359 Base-Backbone interact. energy: 0.901 local terms energy: -238.352017 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -47.693 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -587.226119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.226119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.226119 (E_RNA) where: Base-Base interactions energy: -349.277 where: short stacking energy: -181.233 Base-Backbone interact. energy: -0.424 local terms energy: -237.525344 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -526.376020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.376020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.376020 (E_RNA) where: Base-Base interactions energy: -321.857 where: short stacking energy: -134.939 Base-Backbone interact. energy: 1.538 local terms energy: -206.057005 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -436.306985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.306985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.306985 (E_RNA) where: Base-Base interactions energy: -255.706 where: short stacking energy: -133.213 Base-Backbone interact. energy: -1.612 local terms energy: -178.988961 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -43.629 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -20.741 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: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -355.131256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.131256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.131256 (E_RNA) where: Base-Base interactions energy: -187.460 where: short stacking energy: -105.578 Base-Backbone interact. energy: 1.046 local terms energy: -168.716940 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -42.268 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -283.572573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.572573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.572573 (E_RNA) where: Base-Base interactions energy: -128.901 where: short stacking energy: -81.959 Base-Backbone interact. energy: -1.053 local terms energy: -153.618535 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -943.686069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.686069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.686069 (E_RNA) where: Base-Base interactions energy: -656.890 where: short stacking energy: -281.074 Base-Backbone interact. energy: -0.778 local terms energy: -286.017993 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -40.952 tors. eta vs tors. theta energy: -85.816 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: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -848.170161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.170161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.170161 (E_RNA) where: Base-Base interactions energy: -600.168 where: short stacking energy: -256.853 Base-Backbone interact. energy: 0.514 local terms energy: -248.516551 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -73.635 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -852.687710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.687710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.687710 (E_RNA) where: Base-Base interactions energy: -573.513 where: short stacking energy: -236.057 Base-Backbone interact. energy: 0.279 local terms energy: -279.453493 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -76.214 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -766.188315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.188315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.188315 (E_RNA) where: Base-Base interactions energy: -512.905 where: short stacking energy: -211.465 Base-Backbone interact. energy: -1.967 local terms energy: -251.315967 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -59.900 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: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -659.886545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.886545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.886545 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -186.513 Base-Backbone interact. energy: -0.755 local terms energy: -230.235186 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -581.241795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.241795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.241795 (E_RNA) where: Base-Base interactions energy: -370.833 where: short stacking energy: -179.396 Base-Backbone interact. energy: 2.704 local terms energy: -213.113004 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -557.991088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.991088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991088 (E_RNA) where: Base-Base interactions energy: -362.404 where: short stacking energy: -155.015 Base-Backbone interact. energy: 2.944 local terms energy: -198.531113 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -437.964876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.964876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.964876 (E_RNA) where: Base-Base interactions energy: -249.086 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.260 local terms energy: -188.619393 where: bonds (distance) C4'-P energy: -41.060 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -22.965 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: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -337.256616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.256616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.256616 (E_RNA) where: Base-Base interactions energy: -173.130 where: short stacking energy: -98.770 Base-Backbone interact. energy: 2.010 local terms energy: -166.136769 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -235.974237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.974237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.974237 (E_RNA) where: Base-Base interactions energy: -86.587 where: short stacking energy: -55.046 Base-Backbone interact. energy: -1.530 local terms energy: -147.857643 where: bonds (distance) C4'-P energy: -48.660 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: 11.806 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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -919.324664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.324664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.324664 (E_RNA) where: Base-Base interactions energy: -651.615 where: short stacking energy: -275.472 Base-Backbone interact. energy: -0.930 local terms energy: -266.779786 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -82.612 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -854.886117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.886117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.886117 (E_RNA) where: Base-Base interactions energy: -594.084 where: short stacking energy: -246.304 Base-Backbone interact. energy: 0.375 local terms energy: -261.177009 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -73.382 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: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -840.106554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.106554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.106554 (E_RNA) where: Base-Base interactions energy: -576.051 where: short stacking energy: -232.747 Base-Backbone interact. energy: 0.563 local terms energy: -264.618679 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -76.388 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: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -805.884950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.884950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.884950 (E_RNA) where: Base-Base interactions energy: -558.592 where: short stacking energy: -231.773 Base-Backbone interact. energy: -0.232 local terms energy: -247.061125 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -54.425 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -67.415 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -662.095288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.095288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.095288 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -188.896 Base-Backbone interact. energy: -0.441 local terms energy: -227.721017 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -57.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -602.606360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.606360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.606360 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -194.510 Base-Backbone interact. energy: -0.248 local terms energy: -217.530956 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -47.693 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: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -564.226016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.226016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.226016 (E_RNA) where: Base-Base interactions energy: -362.702 where: short stacking energy: -158.721 Base-Backbone interact. energy: 1.267 local terms energy: -202.790799 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -445.028246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.028246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.028246 (E_RNA) where: Base-Base interactions energy: -266.382 where: short stacking energy: -123.445 Base-Backbone interact. energy: -0.572 local terms energy: -178.074724 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -316.341479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.341479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.341479 (E_RNA) where: Base-Base interactions energy: -164.437 where: short stacking energy: -91.843 Base-Backbone interact. energy: -1.582 local terms energy: -150.322841 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -51.301 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -1.160 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: 177 Temperature: 1.350000 Total energy: -222.152454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.152454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.152454 (E_RNA) where: Base-Base interactions energy: -84.436 where: short stacking energy: -53.179 Base-Backbone interact. energy: 0.806 local terms energy: -138.522739 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: 6.584 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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -943.262341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.262341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.262341 (E_RNA) where: Base-Base interactions energy: -654.601 where: short stacking energy: -269.160 Base-Backbone interact. energy: -0.650 local terms energy: -288.010874 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -87.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -866.538758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.538758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.538758 (E_RNA) where: Base-Base interactions energy: -594.977 where: short stacking energy: -236.110 Base-Backbone interact. energy: -2.564 local terms energy: -268.997700 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -54.915 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -78.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -864.684514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.684514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.684514 (E_RNA) where: Base-Base interactions energy: -591.992 where: short stacking energy: -256.459 Base-Backbone interact. energy: 0.534 local terms energy: -273.226649 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -53.621 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -76.336 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -826.714449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.714449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.714449 (E_RNA) where: Base-Base interactions energy: -559.791 where: short stacking energy: -233.593 Base-Backbone interact. energy: -0.085 local terms energy: -266.837919 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -74.157 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: 178 Temperature: 1.100000 Total energy: -682.547465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.547465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.547465 (E_RNA) where: Base-Base interactions energy: -452.184 where: short stacking energy: -192.229 Base-Backbone interact. energy: -1.318 local terms energy: -229.045286 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -636.604311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.604311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.604311 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -193.718 Base-Backbone interact. energy: 1.562 local terms energy: -229.354650 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -54.846 flat angles C4'-P-C4' energy: -48.680 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -50.603 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: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -536.046909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.046909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.046909 (E_RNA) where: Base-Base interactions energy: -324.336 where: short stacking energy: -158.675 Base-Backbone interact. energy: -0.335 local terms energy: -211.376267 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -418.140549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.140549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.140549 (E_RNA) where: Base-Base interactions energy: -242.054 where: short stacking energy: -131.141 Base-Backbone interact. energy: 0.169 local terms energy: -176.255630 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -47.420 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -329.773075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.773075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.773075 (E_RNA) where: Base-Base interactions energy: -173.136 where: short stacking energy: -98.995 Base-Backbone interact. energy: -1.019 local terms energy: -155.618179 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -234.723997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.723997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.723997 (E_RNA) where: Base-Base interactions energy: -93.643 where: short stacking energy: -68.116 Base-Backbone interact. energy: 0.306 local terms energy: -141.387213 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: 15.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -939.112706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.112706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.112706 (E_RNA) where: Base-Base interactions energy: -650.378 where: short stacking energy: -275.205 Base-Backbone interact. energy: -0.915 local terms energy: -287.820291 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -86.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -865.790079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.790079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.790079 (E_RNA) where: Base-Base interactions energy: -594.972 where: short stacking energy: -237.388 Base-Backbone interact. energy: -0.928 local terms energy: -269.890772 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -58.259 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -79.112 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: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -865.278374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.278374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.278374 (E_RNA) where: Base-Base interactions energy: -591.580 where: short stacking energy: -237.937 Base-Backbone interact. energy: -0.280 local terms energy: -273.417664 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -59.874 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -73.105 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: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -829.755804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.755804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.755804 (E_RNA) where: Base-Base interactions energy: -558.180 where: short stacking energy: -239.593 Base-Backbone interact. energy: 0.998 local terms energy: -272.574490 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -78.223 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: 179 Temperature: 1.100000 Total energy: -673.745767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.745767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.745767 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -197.612 Base-Backbone interact. energy: -1.119 local terms energy: -233.281132 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -51.891 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: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -625.354271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.354271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.354271 (E_RNA) where: Base-Base interactions energy: -391.898 where: short stacking energy: -192.707 Base-Backbone interact. energy: -1.307 local terms energy: -232.149449 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -543.091276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.091276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.091276 (E_RNA) where: Base-Base interactions energy: -355.205 where: short stacking energy: -168.913 Base-Backbone interact. energy: -1.542 local terms energy: -186.344673 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -435.786471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.786471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.786471 (E_RNA) where: Base-Base interactions energy: -256.707 where: short stacking energy: -138.192 Base-Backbone interact. energy: -2.601 local terms energy: -176.479350 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -317.488099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.488099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.488099 (E_RNA) where: Base-Base interactions energy: -150.744 where: short stacking energy: -75.450 Base-Backbone interact. energy: -1.112 local terms energy: -165.632010 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -220.619076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.619076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.619076 (E_RNA) where: Base-Base interactions energy: -94.538 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.235 local terms energy: -125.846009 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -1.920 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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -935.713871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.713871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.713871 (E_RNA) where: Base-Base interactions energy: -646.958 where: short stacking energy: -269.379 Base-Backbone interact. energy: -0.724 local terms energy: -288.031628 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -39.171 tors. eta vs tors. theta energy: -79.398 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -876.353900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.353900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.353900 (E_RNA) where: Base-Base interactions energy: -599.365 where: short stacking energy: -245.911 Base-Backbone interact. energy: -0.679 local terms energy: -276.309415 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -59.520 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -75.655 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: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -883.477149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.477149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.477149 (E_RNA) where: Base-Base interactions energy: -622.622 where: short stacking energy: -246.227 Base-Backbone interact. energy: 2.281 local terms energy: -263.135929 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -57.609 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -75.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -831.551276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.551276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.551276 (E_RNA) where: Base-Base interactions energy: -570.457 where: short stacking energy: -237.011 Base-Backbone interact. energy: -1.432 local terms energy: -259.662640 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -54.201 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -72.706 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: 180 Temperature: 1.100000 Total energy: -648.406759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.406759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.406759 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -179.957 Base-Backbone interact. energy: -0.870 local terms energy: -225.478319 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -49.234 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: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -634.183037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.183037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.183037 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -197.886 Base-Backbone interact. energy: -1.595 local terms energy: -213.831359 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -54.799 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: 180 Temperature: 1.200000 Total energy: -550.393230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.393230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393230 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -146.962 Base-Backbone interact. energy: -1.388 local terms energy: -204.871880 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -440.207498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.207498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.207498 (E_RNA) where: Base-Base interactions energy: -267.527 where: short stacking energy: -134.271 Base-Backbone interact. energy: 0.938 local terms energy: -173.618869 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -45.538 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -325.653712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.653712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.653712 (E_RNA) where: Base-Base interactions energy: -189.554 where: short stacking energy: -102.392 Base-Backbone interact. energy: 2.846 local terms energy: -138.945411 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -229.965519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.965519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.965519 (E_RNA) where: Base-Base interactions energy: -82.774 where: short stacking energy: -74.926 Base-Backbone interact. energy: 0.955 local terms energy: -148.145780 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: 3.212 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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -952.176630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.176630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.176630 (E_RNA) where: Base-Base interactions energy: -659.794 where: short stacking energy: -276.554 Base-Backbone interact. energy: -0.098 local terms energy: -292.285314 where: bonds (distance) C4'-P energy: -55.811 bonds (distance) P-C4' energy: -52.126 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -47.186 tors. eta vs tors. theta energy: -79.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -864.649734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.649734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.649734 (E_RNA) where: Base-Base interactions energy: -586.483 where: short stacking energy: -238.373 Base-Backbone interact. energy: -1.233 local terms energy: -276.933970 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -58.045 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -75.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -873.009104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.009104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.009104 (E_RNA) where: Base-Base interactions energy: -613.074 where: short stacking energy: -259.761 Base-Backbone interact. energy: -2.355 local terms energy: -257.580210 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -49.628 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -73.964 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -792.791589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.791589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.791589 (E_RNA) where: Base-Base interactions energy: -543.534 where: short stacking energy: -229.674 Base-Backbone interact. energy: 4.219 local terms energy: -253.476814 where: bonds (distance) C4'-P energy: -50.528 bonds (distance) P-C4' energy: -54.953 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -68.883 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: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -697.870867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.870867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.870867 (E_RNA) where: Base-Base interactions energy: -465.626 where: short stacking energy: -194.597 Base-Backbone interact. energy: -1.170 local terms energy: -231.074845 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -675.726071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.726071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.726071 (E_RNA) where: Base-Base interactions energy: -451.644 where: short stacking energy: -192.914 Base-Backbone interact. energy: -0.358 local terms energy: -223.724848 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -53.097 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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -515.041572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.041572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.041572 (E_RNA) where: Base-Base interactions energy: -298.957 where: short stacking energy: -134.992 Base-Backbone interact. energy: -1.377 local terms energy: -214.707730 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -437.815521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.815521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.815521 (E_RNA) where: Base-Base interactions energy: -250.718 where: short stacking energy: -122.289 Base-Backbone interact. energy: 0.354 local terms energy: -187.451820 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -327.586941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.586941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.586941 (E_RNA) where: Base-Base interactions energy: -165.059 where: short stacking energy: -94.561 Base-Backbone interact. energy: -0.522 local terms energy: -162.005458 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -247.947616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.947616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.947616 (E_RNA) where: Base-Base interactions energy: -116.862 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.846 local terms energy: -130.240218 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: 14.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -945.529628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.529628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.529628 (E_RNA) where: Base-Base interactions energy: -657.970 where: short stacking energy: -269.120 Base-Backbone interact. energy: -0.192 local terms energy: -287.367742 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -83.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -879.520736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.520736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.520736 (E_RNA) where: Base-Base interactions energy: -604.661 where: short stacking energy: -253.508 Base-Backbone interact. energy: -1.431 local terms energy: -273.428851 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -74.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -853.536647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.536647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.536647 (E_RNA) where: Base-Base interactions energy: -599.091 where: short stacking energy: -235.599 Base-Backbone interact. energy: -0.874 local terms energy: -253.571305 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -66.899 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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -812.520587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.520587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.520587 (E_RNA) where: Base-Base interactions energy: -562.463 where: short stacking energy: -226.558 Base-Backbone interact. energy: -0.823 local terms energy: -249.235112 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -69.335 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: 182 Temperature: 1.100000 Total energy: -678.243514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.243514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.243514 (E_RNA) where: Base-Base interactions energy: -442.056 where: short stacking energy: -177.319 Base-Backbone interact. energy: -0.359 local terms energy: -235.828705 where: bonds (distance) C4'-P energy: -59.822 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -54.669 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -604.967235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.967235 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -183.447 Base-Backbone interact. energy: -1.393 local terms energy: -211.640560 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -493.759531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.759531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.759531 (E_RNA) where: Base-Base interactions energy: -295.929 where: short stacking energy: -132.086 Base-Backbone interact. energy: -1.123 local terms energy: -196.707872 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -21.802 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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -492.225061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.225061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.225061 (E_RNA) where: Base-Base interactions energy: -302.302 where: short stacking energy: -133.846 Base-Backbone interact. energy: -2.407 local terms energy: -187.515890 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -27.668 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: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -296.179506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.179506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.179506 (E_RNA) where: Base-Base interactions energy: -150.545 where: short stacking energy: -73.924 Base-Backbone interact. energy: -1.723 local terms energy: -143.911427 where: bonds (distance) C4'-P energy: -44.550 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: 12.740 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: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -247.247961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.247961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.247961 (E_RNA) where: Base-Base interactions energy: -91.384 where: short stacking energy: -67.836 Base-Backbone interact. energy: 1.270 local terms energy: -157.134601 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -954.962101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.962101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.962101 (E_RNA) where: Base-Base interactions energy: -656.943 where: short stacking energy: -280.571 Base-Backbone interact. energy: -1.652 local terms energy: -296.366802 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -59.611 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -84.575 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -866.077360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.077360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.077360 (E_RNA) where: Base-Base interactions energy: -601.984 where: short stacking energy: -238.769 Base-Backbone interact. energy: -0.727 local terms energy: -263.366725 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -77.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -853.795685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.795685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.795685 (E_RNA) where: Base-Base interactions energy: -593.828 where: short stacking energy: -247.509 Base-Backbone interact. energy: -0.300 local terms energy: -259.667848 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -833.712881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.712881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.712881 (E_RNA) where: Base-Base interactions energy: -569.035 where: short stacking energy: -246.574 Base-Backbone interact. energy: -0.406 local terms energy: -264.271860 where: bonds (distance) C4'-P energy: -49.189 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -55.308 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -83.444 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -668.661849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.661849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.661849 (E_RNA) where: Base-Base interactions energy: -448.891 where: short stacking energy: -214.211 Base-Backbone interact. energy: -0.614 local terms energy: -219.156203 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -36.706 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: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -605.262140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.262140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.262140 (E_RNA) where: Base-Base interactions energy: -391.754 where: short stacking energy: -185.279 Base-Backbone interact. energy: -0.588 local terms energy: -212.919956 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -522.184629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184629 (E_RNA) where: Base-Base interactions energy: -314.628 where: short stacking energy: -145.128 Base-Backbone interact. energy: -0.481 local terms energy: -207.076037 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -474.492488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.492488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.492488 (E_RNA) where: Base-Base interactions energy: -277.875 where: short stacking energy: -120.749 Base-Backbone interact. energy: 0.214 local terms energy: -196.831540 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -328.638346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.638346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.638346 (E_RNA) where: Base-Base interactions energy: -181.423 where: short stacking energy: -108.549 Base-Backbone interact. energy: 7.648 local terms energy: -154.864116 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -36.535 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -3.759 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: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -232.044491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.044491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.044491 (E_RNA) where: Base-Base interactions energy: -81.972 where: short stacking energy: -74.337 Base-Backbone interact. energy: -0.679 local terms energy: -149.393709 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -7.183 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -953.303106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.303106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.303106 (E_RNA) where: Base-Base interactions energy: -674.735 where: short stacking energy: -282.246 Base-Backbone interact. energy: -0.618 local terms energy: -277.950034 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -81.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -895.343764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.343764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.343764 (E_RNA) where: Base-Base interactions energy: -614.463 where: short stacking energy: -255.296 Base-Backbone interact. energy: -1.420 local terms energy: -279.460909 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -72.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -861.426208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.426208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.426208 (E_RNA) where: Base-Base interactions energy: -603.216 where: short stacking energy: -252.075 Base-Backbone interact. energy: -1.250 local terms energy: -256.960860 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -49.108 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -75.212 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -827.489762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.489762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.489762 (E_RNA) where: Base-Base interactions energy: -577.764 where: short stacking energy: -249.577 Base-Backbone interact. energy: 0.008 local terms energy: -249.733896 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -74.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -697.047646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.047646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.047646 (E_RNA) where: Base-Base interactions energy: -473.220 where: short stacking energy: -193.161 Base-Backbone interact. energy: -0.340 local terms energy: -223.487307 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -607.775997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.775997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.775997 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -163.953 Base-Backbone interact. energy: -1.892 local terms energy: -240.036753 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -533.329821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.329821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.329821 (E_RNA) where: Base-Base interactions energy: -339.660 where: short stacking energy: -149.200 Base-Backbone interact. energy: -1.941 local terms energy: -191.729011 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -27.242 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: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -478.430472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.430472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.430472 (E_RNA) where: Base-Base interactions energy: -279.390 where: short stacking energy: -131.999 Base-Backbone interact. energy: -0.128 local terms energy: -198.913121 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -35.159 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: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -326.414100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.414100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.414100 (E_RNA) where: Base-Base interactions energy: -163.286 where: short stacking energy: -96.711 Base-Backbone interact. energy: -1.962 local terms energy: -161.165885 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -217.141909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.141909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.141909 (E_RNA) where: Base-Base interactions energy: -68.289 where: short stacking energy: -52.734 Base-Backbone interact. energy: 0.263 local terms energy: -149.116053 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: 4.259 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -958.287356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.287356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.287356 (E_RNA) where: Base-Base interactions energy: -660.139 where: short stacking energy: -276.138 Base-Backbone interact. energy: 1.006 local terms energy: -299.154328 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -61.475 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -88.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -886.287905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.287905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.287905 (E_RNA) where: Base-Base interactions energy: -604.799 where: short stacking energy: -250.408 Base-Backbone interact. energy: -1.018 local terms energy: -280.471006 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -58.758 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -74.257 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: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -875.663202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.663202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.663202 (E_RNA) where: Base-Base interactions energy: -606.560 where: short stacking energy: -248.361 Base-Backbone interact. energy: -0.623 local terms energy: -268.481011 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -77.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -819.621118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.621118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.621118 (E_RNA) where: Base-Base interactions energy: -576.943 where: short stacking energy: -241.511 Base-Backbone interact. energy: 1.147 local terms energy: -243.825024 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -667.789162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.789162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.789162 (E_RNA) where: Base-Base interactions energy: -446.125 where: short stacking energy: -184.072 Base-Backbone interact. energy: -0.134 local terms energy: -221.530019 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -57.598 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -634.143762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.143762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.143762 (E_RNA) where: Base-Base interactions energy: -402.132 where: short stacking energy: -183.776 Base-Backbone interact. energy: -0.578 local terms energy: -231.433323 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -523.610436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.610436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.610436 (E_RNA) where: Base-Base interactions energy: -335.673 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.671 local terms energy: -187.266607 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -493.439808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.439808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.439808 (E_RNA) where: Base-Base interactions energy: -306.098 where: short stacking energy: -136.236 Base-Backbone interact. energy: 2.885 local terms energy: -190.226571 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -334.051690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.051690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.051690 (E_RNA) where: Base-Base interactions energy: -161.603 where: short stacking energy: -69.265 Base-Backbone interact. energy: -2.744 local terms energy: -169.704107 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -55.649 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: 0.254 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: 185 Temperature: 1.350000 Total energy: -280.550273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.550273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.550273 (E_RNA) where: Base-Base interactions energy: -139.470 where: short stacking energy: -81.408 Base-Backbone interact. energy: 1.154 local terms energy: -142.234364 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: 6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -950.150674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.150674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.150674 (E_RNA) where: Base-Base interactions energy: -656.341 where: short stacking energy: -277.125 Base-Backbone interact. energy: -0.921 local terms energy: -292.889089 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -56.350 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -86.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -866.492422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.492422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.492422 (E_RNA) where: Base-Base interactions energy: -605.111 where: short stacking energy: -256.671 Base-Backbone interact. energy: 0.171 local terms energy: -261.553091 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -55.225 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -77.236 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -900.640845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.640845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.640845 (E_RNA) where: Base-Base interactions energy: -616.435 where: short stacking energy: -261.906 Base-Backbone interact. energy: -0.281 local terms energy: -283.925252 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -88.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -794.306973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.306973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.306973 (E_RNA) where: Base-Base interactions energy: -540.451 where: short stacking energy: -224.696 Base-Backbone interact. energy: -2.247 local terms energy: -251.608787 where: bonds (distance) C4'-P energy: -57.149 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -60.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -685.212077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.212077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.212077 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -191.261 Base-Backbone interact. energy: -0.973 local terms energy: -238.840971 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -55.437 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -584.121631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.121631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.121631 (E_RNA) where: Base-Base interactions energy: -361.762 where: short stacking energy: -180.073 Base-Backbone interact. energy: -2.157 local terms energy: -220.202537 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -535.566219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.566219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.566219 (E_RNA) where: Base-Base interactions energy: -327.186 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.353 local terms energy: -208.026763 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -17.037 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: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -508.068990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.068990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.068990 (E_RNA) where: Base-Base interactions energy: -316.006 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.809 local terms energy: -191.254525 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -43.053 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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -322.375419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.375419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.375419 (E_RNA) where: Base-Base interactions energy: -164.060 where: short stacking energy: -94.483 Base-Backbone interact. energy: -0.153 local terms energy: -158.161864 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -11.690 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -269.961656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.961656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.961656 (E_RNA) where: Base-Base interactions energy: -118.664 where: short stacking energy: -57.453 Base-Backbone interact. energy: -1.345 local terms energy: -149.952946 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: 10.285 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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -953.057079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.057079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.057079 (E_RNA) where: Base-Base interactions energy: -664.519 where: short stacking energy: -287.487 Base-Backbone interact. energy: -0.145 local terms energy: -288.393419 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -57.512 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -90.365 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: 187 Temperature: 0.950000 Total energy: -878.521940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.521940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.521940 (E_RNA) where: Base-Base interactions energy: -605.433 where: short stacking energy: -252.041 Base-Backbone interact. energy: 0.592 local terms energy: -273.681037 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -63.040 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -82.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -853.473627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.473627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.473627 (E_RNA) where: Base-Base interactions energy: -619.334 where: short stacking energy: -236.916 Base-Backbone interact. energy: -0.063 local terms energy: -234.076036 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -64.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -798.377953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.377953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.377953 (E_RNA) where: Base-Base interactions energy: -561.771 where: short stacking energy: -227.712 Base-Backbone interact. energy: -0.649 local terms energy: -235.957613 where: bonds (distance) C4'-P energy: -51.625 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -697.500283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.500283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.500283 (E_RNA) where: Base-Base interactions energy: -458.959 where: short stacking energy: -181.912 Base-Backbone interact. energy: -0.525 local terms energy: -238.015686 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -41.238 tors. eta vs tors. theta energy: -49.703 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: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -612.224049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.224049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.224049 (E_RNA) where: Base-Base interactions energy: -394.159 where: short stacking energy: -192.161 Base-Backbone interact. energy: 0.376 local terms energy: -218.441003 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -49.933 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -559.030964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.030964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.030964 (E_RNA) where: Base-Base interactions energy: -340.351 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.914 local terms energy: -217.766355 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -487.351755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.351755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.351755 (E_RNA) where: Base-Base interactions energy: -271.859 where: short stacking energy: -132.693 Base-Backbone interact. energy: -0.469 local terms energy: -215.023332 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -54.883 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -315.356776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.356776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.356776 (E_RNA) where: Base-Base interactions energy: -168.847 where: short stacking energy: -81.478 Base-Backbone interact. energy: 1.612 local terms energy: -148.121742 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -3.215 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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -284.646494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.646494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.646494 (E_RNA) where: Base-Base interactions energy: -118.363 where: short stacking energy: -69.911 Base-Backbone interact. energy: -0.445 local terms energy: -165.839014 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: 4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -948.193978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.193978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.193978 (E_RNA) where: Base-Base interactions energy: -656.090 where: short stacking energy: -286.103 Base-Backbone interact. energy: -0.783 local terms energy: -291.320943 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -62.882 flat angles P-C4'-P energy: -30.333 tors. eta vs tors. theta energy: -88.198 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: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -890.212943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.212943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.212943 (E_RNA) where: Base-Base interactions energy: -624.455 where: short stacking energy: -264.969 Base-Backbone interact. energy: 0.674 local terms energy: -266.432202 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -78.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -876.496688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.496688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.496688 (E_RNA) where: Base-Base interactions energy: -603.650 where: short stacking energy: -235.719 Base-Backbone interact. energy: -1.606 local terms energy: -271.240882 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -70.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -773.196963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.196963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.196963 (E_RNA) where: Base-Base interactions energy: -530.928 where: short stacking energy: -222.650 Base-Backbone interact. energy: -1.846 local terms energy: -240.422791 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -58.384 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: 188 Temperature: 1.100000 Total energy: -678.217872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.217872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.217872 (E_RNA) where: Base-Base interactions energy: -458.507 where: short stacking energy: -186.702 Base-Backbone interact. energy: -1.770 local terms energy: -217.941389 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -47.506 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: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -617.486257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.486257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.486257 (E_RNA) where: Base-Base interactions energy: -375.187 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.499 local terms energy: -241.800290 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -606.935648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.935648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.935648 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -176.487 Base-Backbone interact. energy: -1.467 local terms energy: -203.478601 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -479.199399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.199399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.199399 (E_RNA) where: Base-Base interactions energy: -311.632 where: short stacking energy: -150.217 Base-Backbone interact. energy: 1.977 local terms energy: -169.544438 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -24.145 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: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -313.195306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.195306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.195306 (E_RNA) where: Base-Base interactions energy: -164.891 where: short stacking energy: -99.825 Base-Backbone interact. energy: 0.841 local terms energy: -149.144819 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -2.066 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: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -271.446777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.446777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.446777 (E_RNA) where: Base-Base interactions energy: -121.966 where: short stacking energy: -76.036 Base-Backbone interact. energy: 0.155 local terms energy: -149.636128 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: 0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -954.851896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.851896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.851896 (E_RNA) where: Base-Base interactions energy: -656.504 where: short stacking energy: -293.076 Base-Backbone interact. energy: -0.904 local terms energy: -297.443748 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -85.070 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: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -865.784111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.784111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.784111 (E_RNA) where: Base-Base interactions energy: -595.556 where: short stacking energy: -251.264 Base-Backbone interact. energy: -0.387 local terms energy: -269.841660 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -81.031 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: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -868.733717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.733717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.733717 (E_RNA) where: Base-Base interactions energy: -601.726 where: short stacking energy: -236.287 Base-Backbone interact. energy: -0.980 local terms energy: -266.027907 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -65.584 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: 6 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -793.739082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.739082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.739082 (E_RNA) where: Base-Base interactions energy: -527.167 where: short stacking energy: -232.050 Base-Backbone interact. energy: -1.139 local terms energy: -265.432838 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -58.083 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -68.198 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -674.272618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.272618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.272618 (E_RNA) where: Base-Base interactions energy: -438.120 where: short stacking energy: -196.809 Base-Backbone interact. energy: 0.856 local terms energy: -237.008472 where: bonds (distance) C4'-P energy: -49.352 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -48.398 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -637.483353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.483353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.483353 (E_RNA) where: Base-Base interactions energy: -435.040 where: short stacking energy: -181.833 Base-Backbone interact. energy: -0.150 local terms energy: -202.293134 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -55.209 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -591.997026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.997026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997026 (E_RNA) where: Base-Base interactions energy: -388.187 where: short stacking energy: -186.418 Base-Backbone interact. energy: 1.115 local terms energy: -204.925241 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -49.918 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -454.318329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.318329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.318329 (E_RNA) where: Base-Base interactions energy: -268.706 where: short stacking energy: -125.729 Base-Backbone interact. energy: 0.135 local terms energy: -185.747379 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -24.678 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: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -331.155748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.155748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.155748 (E_RNA) where: Base-Base interactions energy: -160.991 where: short stacking energy: -100.447 Base-Backbone interact. energy: 1.553 local terms energy: -171.717062 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -18.105 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: 189 Temperature: 1.350000 Total energy: -265.112471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.112471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.112471 (E_RNA) where: Base-Base interactions energy: -121.846 where: short stacking energy: -69.330 Base-Backbone interact. energy: -0.641 local terms energy: -142.625575 where: bonds (distance) C4'-P energy: -54.219 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -939.935566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.935566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.935566 (E_RNA) where: Base-Base interactions energy: -644.965 where: short stacking energy: -287.684 Base-Backbone interact. energy: -1.691 local terms energy: -293.279642 where: bonds (distance) C4'-P energy: -54.407 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -90.020 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: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -892.038509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.038509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.038509 (E_RNA) where: Base-Base interactions energy: -606.162 where: short stacking energy: -246.173 Base-Backbone interact. energy: 0.125 local terms energy: -286.001645 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -59.899 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -81.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -857.345678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.345678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.345678 (E_RNA) where: Base-Base interactions energy: -590.446 where: short stacking energy: -242.006 Base-Backbone interact. energy: -3.188 local terms energy: -263.711495 where: bonds (distance) C4'-P energy: -52.074 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -74.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -786.366728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.366728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.366728 (E_RNA) where: Base-Base interactions energy: -544.191 where: short stacking energy: -215.792 Base-Backbone interact. energy: 1.307 local terms energy: -243.482773 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -698.304998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.304998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.304998 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -203.401 Base-Backbone interact. energy: -0.712 local terms energy: -256.089692 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -650.332455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.332455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.332455 (E_RNA) where: Base-Base interactions energy: -415.460 where: short stacking energy: -178.250 Base-Backbone interact. energy: 1.051 local terms energy: -235.923745 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -48.838 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: 190 Temperature: 1.200000 Total energy: -605.810810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.810810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.810810 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -188.076 Base-Backbone interact. energy: -0.832 local terms energy: -221.762692 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -36.218 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: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -470.256803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.256803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.256803 (E_RNA) where: Base-Base interactions energy: -290.946 where: short stacking energy: -134.812 Base-Backbone interact. energy: -0.108 local terms energy: -179.202036 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -303.456408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.456408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.456408 (E_RNA) where: Base-Base interactions energy: -150.209 where: short stacking energy: -72.611 Base-Backbone interact. energy: 0.961 local terms energy: -154.207950 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -30.803 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: 190 Temperature: 1.350000 Total energy: -263.893360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.893360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.893360 (E_RNA) where: Base-Base interactions energy: -113.247 where: short stacking energy: -77.841 Base-Backbone interact. energy: 2.068 local terms energy: -152.714644 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: 2.834 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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -937.554600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.554600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.554600 (E_RNA) where: Base-Base interactions energy: -641.695 where: short stacking energy: -271.639 Base-Backbone interact. energy: -0.030 local terms energy: -295.829265 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -52.584 flat angles C4'-P-C4' energy: -63.202 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -82.710 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -874.164243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.164243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.164243 (E_RNA) where: Base-Base interactions energy: -607.193 where: short stacking energy: -231.155 Base-Backbone interact. energy: 2.231 local terms energy: -269.202528 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -60.649 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -74.729 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -856.827198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.827198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.827198 (E_RNA) where: Base-Base interactions energy: -574.804 where: short stacking energy: -231.280 Base-Backbone interact. energy: -2.722 local terms energy: -279.301762 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -58.337 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -43.548 tors. eta vs tors. theta energy: -77.697 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: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -833.146268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.146268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.146268 (E_RNA) where: Base-Base interactions energy: -576.335 where: short stacking energy: -239.871 Base-Backbone interact. energy: -1.006 local terms energy: -255.804781 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -66.525 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -705.605965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.605965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.605965 (E_RNA) where: Base-Base interactions energy: -471.551 where: short stacking energy: -209.255 Base-Backbone interact. energy: -0.566 local terms energy: -233.489365 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -53.670 flat angles C4'-P-C4' energy: -57.436 flat angles P-C4'-P energy: -30.697 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: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -649.013605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.013605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.013605 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -185.334 Base-Backbone interact. energy: -1.132 local terms energy: -214.457501 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -583.741232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.741232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.741232 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -156.592 Base-Backbone interact. energy: -1.090 local terms energy: -214.199036 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -48.677 flat angles C4'-P-C4' energy: -42.274 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -459.850551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.850551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.850551 (E_RNA) where: Base-Base interactions energy: -266.352 where: short stacking energy: -138.758 Base-Backbone interact. energy: 2.611 local terms energy: -196.110250 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -341.758398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.758398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.758398 (E_RNA) where: Base-Base interactions energy: -191.109 where: short stacking energy: -99.772 Base-Backbone interact. energy: -0.250 local terms energy: -150.399784 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -6.935 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: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -224.917505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.917505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.917505 (E_RNA) where: Base-Base interactions energy: -75.594 where: short stacking energy: -55.367 Base-Backbone interact. energy: -1.026 local terms energy: -148.297742 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: 5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -943.382906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.382906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.382906 (E_RNA) where: Base-Base interactions energy: -657.313 where: short stacking energy: -262.045 Base-Backbone interact. energy: 1.196 local terms energy: -287.265653 where: bonds (distance) C4'-P energy: -49.496 bonds (distance) P-C4' energy: -54.469 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -83.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -884.974020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.974020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.974020 (E_RNA) where: Base-Base interactions energy: -596.726 where: short stacking energy: -252.267 Base-Backbone interact. energy: -0.758 local terms energy: -287.490059 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -75.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -862.815969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.815969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.815969 (E_RNA) where: Base-Base interactions energy: -593.584 where: short stacking energy: -262.760 Base-Backbone interact. energy: -0.212 local terms energy: -269.019337 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -830.905403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.905403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.905403 (E_RNA) where: Base-Base interactions energy: -566.085 where: short stacking energy: -235.535 Base-Backbone interact. energy: 1.355 local terms energy: -266.176045 where: bonds (distance) C4'-P energy: -40.035 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -62.294 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -79.790 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: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -708.065811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.065811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.065811 (E_RNA) where: Base-Base interactions energy: -487.350 where: short stacking energy: -193.128 Base-Backbone interact. energy: -0.004 local terms energy: -220.711502 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -638.774060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.774060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.774060 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.552 local terms energy: -225.129914 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -47.903 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: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -590.374738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.374738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.374738 (E_RNA) where: Base-Base interactions energy: -389.269 where: short stacking energy: -159.669 Base-Backbone interact. energy: 0.917 local terms energy: -202.022753 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -406.375869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.375869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.375869 (E_RNA) where: Base-Base interactions energy: -233.818 where: short stacking energy: -115.575 Base-Backbone interact. energy: 1.792 local terms energy: -174.349466 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -341.929564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.929564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.929564 (E_RNA) where: Base-Base interactions energy: -178.471 where: short stacking energy: -74.394 Base-Backbone interact. energy: 1.639 local terms energy: -165.097458 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -2.783 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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -242.010231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.010231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.010231 (E_RNA) where: Base-Base interactions energy: -93.015 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.926 local terms energy: -148.068725 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -19.016 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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -937.126583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.126583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.126583 (E_RNA) where: Base-Base interactions energy: -656.846 where: short stacking energy: -263.776 Base-Backbone interact. energy: -1.062 local terms energy: -279.218580 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -83.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -877.617442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.617442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.617442 (E_RNA) where: Base-Base interactions energy: -611.664 where: short stacking energy: -249.563 Base-Backbone interact. energy: 0.067 local terms energy: -266.020177 where: bonds (distance) C4'-P energy: -52.413 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -73.305 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -852.769935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.769935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.769935 (E_RNA) where: Base-Base interactions energy: -593.276 where: short stacking energy: -230.432 Base-Backbone interact. energy: -1.293 local terms energy: -258.201553 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -76.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -837.928514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.928514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.928514 (E_RNA) where: Base-Base interactions energy: -578.304 where: short stacking energy: -226.596 Base-Backbone interact. energy: -0.413 local terms energy: -259.211654 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -71.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -733.804158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.804158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.804158 (E_RNA) where: Base-Base interactions energy: -509.378 where: short stacking energy: -202.133 Base-Backbone interact. energy: -0.389 local terms energy: -224.037066 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -55.160 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -595.755852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.755852 (E_RNA) where: Base-Base interactions energy: -372.491 where: short stacking energy: -180.174 Base-Backbone interact. energy: 0.010 local terms energy: -223.274870 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -655.810231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.810231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.810231 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -192.521 Base-Backbone interact. energy: 2.322 local terms energy: -217.272631 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -50.899 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: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -440.235141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.235141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.235141 (E_RNA) where: Base-Base interactions energy: -278.570 where: short stacking energy: -129.630 Base-Backbone interact. energy: 0.226 local terms energy: -161.891394 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -320.443514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.443514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.443514 (E_RNA) where: Base-Base interactions energy: -155.915 where: short stacking energy: -92.275 Base-Backbone interact. energy: -1.058 local terms energy: -163.470377 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -0.793 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -226.577861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.577861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.577861 (E_RNA) where: Base-Base interactions energy: -87.537 where: short stacking energy: -83.158 Base-Backbone interact. energy: 2.519 local terms energy: -141.559685 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -954.405826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.405826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.405826 (E_RNA) where: Base-Base interactions energy: -657.047 where: short stacking energy: -273.693 Base-Backbone interact. energy: -0.252 local terms energy: -297.106230 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -40.310 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: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -883.262041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.262041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.262041 (E_RNA) where: Base-Base interactions energy: -605.822 where: short stacking energy: -252.873 Base-Backbone interact. energy: -2.530 local terms energy: -274.910364 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -38.714 tors. eta vs tors. theta energy: -80.862 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -861.688130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.688130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.688130 (E_RNA) where: Base-Base interactions energy: -583.474 where: short stacking energy: -242.648 Base-Backbone interact. energy: -1.344 local terms energy: -276.870178 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -59.380 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -838.928965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.928965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.928965 (E_RNA) where: Base-Base interactions energy: -577.719 where: short stacking energy: -243.142 Base-Backbone interact. energy: 4.367 local terms energy: -265.577551 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -733.846806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.846806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.846806 (E_RNA) where: Base-Base interactions energy: -497.011 where: short stacking energy: -207.461 Base-Backbone interact. energy: -1.114 local terms energy: -235.721240 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -45.525 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: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -607.721202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.721202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721202 (E_RNA) where: Base-Base interactions energy: -394.377 where: short stacking energy: -179.648 Base-Backbone interact. energy: 2.730 local terms energy: -216.074151 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -49.162 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -50.204 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -623.035614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.035614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.035614 (E_RNA) where: Base-Base interactions energy: -414.996 where: short stacking energy: -177.016 Base-Backbone interact. energy: 0.501 local terms energy: -208.541157 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -42.133 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: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -487.134740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.134740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.134740 (E_RNA) where: Base-Base interactions energy: -305.489 where: short stacking energy: -133.631 Base-Backbone interact. energy: 0.176 local terms energy: -181.821173 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -23.319 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: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -331.958898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.958898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.958898 (E_RNA) where: Base-Base interactions energy: -160.525 where: short stacking energy: -96.357 Base-Backbone interact. energy: 0.567 local terms energy: -172.001665 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -8.677 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: 194 Temperature: 1.350000 Total energy: -227.244067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.244067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.244067 (E_RNA) where: Base-Base interactions energy: -79.752 where: short stacking energy: -51.446 Base-Backbone interact. energy: -0.458 local terms energy: -147.033857 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -50.880 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: 8.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -953.753264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.753264 (E_RNA) where: Base-Base interactions energy: -655.615 where: short stacking energy: -271.120 Base-Backbone interact. energy: 1.654 local terms energy: -299.792204 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -91.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -889.735014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.735014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.735014 (E_RNA) where: Base-Base interactions energy: -617.319 where: short stacking energy: -263.685 Base-Backbone interact. energy: 0.121 local terms energy: -272.536423 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -78.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -876.806799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.806799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.806799 (E_RNA) where: Base-Base interactions energy: -609.571 where: short stacking energy: -250.590 Base-Backbone interact. energy: -1.044 local terms energy: -266.192121 where: bonds (distance) C4'-P energy: -48.326 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -56.263 flat angles P-C4'-P energy: -40.173 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: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -821.776859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.776859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.776859 (E_RNA) where: Base-Base interactions energy: -573.578 where: short stacking energy: -236.637 Base-Backbone interact. energy: -0.416 local terms energy: -247.783466 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -72.132 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: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -727.209266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.209266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.209266 (E_RNA) where: Base-Base interactions energy: -502.634 where: short stacking energy: -207.844 Base-Backbone interact. energy: -0.247 local terms energy: -224.328304 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -613.358721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.358721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.358721 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -176.013 Base-Backbone interact. energy: -1.353 local terms energy: -224.470717 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -51.764 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -608.480642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.480642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.480642 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -154.041 Base-Backbone interact. energy: -2.164 local terms energy: -212.494307 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -470.503743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.503743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.503743 (E_RNA) where: Base-Base interactions energy: -288.103 where: short stacking energy: -147.971 Base-Backbone interact. energy: -2.487 local terms energy: -179.914006 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -339.348963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.348963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.348963 (E_RNA) where: Base-Base interactions energy: -168.154 where: short stacking energy: -103.891 Base-Backbone interact. energy: 3.706 local terms energy: -174.901634 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -227.272261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.272261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.272261 (E_RNA) where: Base-Base interactions energy: -76.545 where: short stacking energy: -55.850 Base-Backbone interact. energy: -1.162 local terms energy: -149.564801 where: bonds (distance) C4'-P energy: -46.257 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: 6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -934.630735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.630735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.630735 (E_RNA) where: Base-Base interactions energy: -651.004 where: short stacking energy: -272.749 Base-Backbone interact. energy: 0.255 local terms energy: -283.881542 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -87.017 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: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -881.745102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.745102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.745102 (E_RNA) where: Base-Base interactions energy: -608.219 where: short stacking energy: -263.973 Base-Backbone interact. energy: -1.013 local terms energy: -272.512603 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -58.353 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -79.159 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -882.327116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.327116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.327116 (E_RNA) where: Base-Base interactions energy: -603.212 where: short stacking energy: -253.293 Base-Backbone interact. energy: 0.402 local terms energy: -279.517799 where: bonds (distance) C4'-P energy: -52.015 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -79.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -817.637100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.637100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.637100 (E_RNA) where: Base-Base interactions energy: -571.053 where: short stacking energy: -234.858 Base-Backbone interact. energy: -0.938 local terms energy: -245.645943 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -72.501 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -729.844810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.844810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.844810 (E_RNA) where: Base-Base interactions energy: -504.922 where: short stacking energy: -216.906 Base-Backbone interact. energy: -0.735 local terms energy: -224.187729 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -635.477230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.477230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.477230 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -187.217 Base-Backbone interact. energy: -1.265 local terms energy: -214.043888 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -559.742915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.742915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742915 (E_RNA) where: Base-Base interactions energy: -365.264 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.470 local terms energy: -194.009274 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -33.327 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -458.750525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.750525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.750525 (E_RNA) where: Base-Base interactions energy: -267.078 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.580 local terms energy: -191.091817 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -328.549998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.549998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.549998 (E_RNA) where: Base-Base interactions energy: -171.190 where: short stacking energy: -96.723 Base-Backbone interact. energy: 1.037 local terms energy: -158.397796 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -8.863 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: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -248.994080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.994080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.994080 (E_RNA) where: Base-Base interactions energy: -92.487 where: short stacking energy: -72.379 Base-Backbone interact. energy: 1.802 local terms energy: -158.309646 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: 5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -933.202131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.202131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.202131 (E_RNA) where: Base-Base interactions energy: -650.346 where: short stacking energy: -272.535 Base-Backbone interact. energy: 3.217 local terms energy: -286.073142 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -80.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -877.006173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.006173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.006173 (E_RNA) where: Base-Base interactions energy: -608.679 where: short stacking energy: -261.934 Base-Backbone interact. energy: -1.074 local terms energy: -267.254071 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -80.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -877.204053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.204053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.204053 (E_RNA) where: Base-Base interactions energy: -612.108 where: short stacking energy: -250.943 Base-Backbone interact. energy: 0.574 local terms energy: -265.669766 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -806.223164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.223164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.223164 (E_RNA) where: Base-Base interactions energy: -549.665 where: short stacking energy: -236.888 Base-Backbone interact. energy: -1.581 local terms energy: -254.977288 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -64.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -732.452637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.452637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.452637 (E_RNA) where: Base-Base interactions energy: -486.409 where: short stacking energy: -211.578 Base-Backbone interact. energy: -1.519 local terms energy: -244.524725 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -59.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -636.177282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.177282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.177282 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -190.824 Base-Backbone interact. energy: -0.991 local terms energy: -220.784174 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -50.145 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -53.797 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: 197 Temperature: 1.200000 Total energy: -578.608921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.608921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.608921 (E_RNA) where: Base-Base interactions energy: -373.768 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.162 local terms energy: -204.678810 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -36.801 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: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -473.110946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.110946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.110946 (E_RNA) where: Base-Base interactions energy: -292.499 where: short stacking energy: -123.112 Base-Backbone interact. energy: -1.136 local terms energy: -179.476649 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -21.424 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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -363.769732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.769732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.769732 (E_RNA) where: Base-Base interactions energy: -187.156 where: short stacking energy: -114.534 Base-Backbone interact. energy: 4.220 local terms energy: -180.833601 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -224.569702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.569702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.569702 (E_RNA) where: Base-Base interactions energy: -72.232 where: short stacking energy: -58.958 Base-Backbone interact. energy: 3.344 local terms energy: -155.681190 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -936.469205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.469205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.469205 (E_RNA) where: Base-Base interactions energy: -651.633 where: short stacking energy: -264.928 Base-Backbone interact. energy: -1.586 local terms energy: -283.249790 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -80.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -876.853202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.853202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.853202 (E_RNA) where: Base-Base interactions energy: -617.175 where: short stacking energy: -256.915 Base-Backbone interact. energy: -0.886 local terms energy: -258.792498 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -26.370 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -853.619927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.619927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.619927 (E_RNA) where: Base-Base interactions energy: -592.682 where: short stacking energy: -250.848 Base-Backbone interact. energy: 1.144 local terms energy: -262.081614 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -61.308 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -71.947 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -815.128580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.128580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.128580 (E_RNA) where: Base-Base interactions energy: -560.139 where: short stacking energy: -232.636 Base-Backbone interact. energy: -0.593 local terms energy: -254.396521 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -70.313 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -752.570685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.570685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.570685 (E_RNA) where: Base-Base interactions energy: -523.004 where: short stacking energy: -209.375 Base-Backbone interact. energy: -1.563 local terms energy: -228.003638 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -59.542 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -604.403056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.403056 (E_RNA) where: Base-Base interactions energy: -384.261 where: short stacking energy: -171.917 Base-Backbone interact. energy: -1.501 local terms energy: -218.640837 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -563.419127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.419127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.419127 (E_RNA) where: Base-Base interactions energy: -363.286 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.696 local terms energy: -199.437078 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -470.090249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.090249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.090249 (E_RNA) where: Base-Base interactions energy: -300.488 where: short stacking energy: -144.487 Base-Backbone interact. energy: 0.251 local terms energy: -169.853578 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -344.524714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.524714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.524714 (E_RNA) where: Base-Base interactions energy: -176.560 where: short stacking energy: -91.267 Base-Backbone interact. energy: -1.497 local terms energy: -166.468002 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -215.544052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.544052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.544052 (E_RNA) where: Base-Base interactions energy: -86.277 where: short stacking energy: -64.095 Base-Backbone interact. energy: 0.924 local terms energy: -130.191804 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -2.626 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -943.320501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.320501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.320501 (E_RNA) where: Base-Base interactions energy: -663.492 where: short stacking energy: -276.852 Base-Backbone interact. energy: -3.025 local terms energy: -276.803409 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -86.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -895.317752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.317752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.317752 (E_RNA) where: Base-Base interactions energy: -630.132 where: short stacking energy: -255.077 Base-Backbone interact. energy: -0.255 local terms energy: -264.930626 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -74.481 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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -856.794994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.794994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.794994 (E_RNA) where: Base-Base interactions energy: -583.300 where: short stacking energy: -247.087 Base-Backbone interact. energy: -0.647 local terms energy: -272.847578 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -36.578 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -830.558726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.558726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.558726 (E_RNA) where: Base-Base interactions energy: -580.660 where: short stacking energy: -259.796 Base-Backbone interact. energy: -0.604 local terms energy: -249.295184 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -80.895 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: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -747.448054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.448054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.448054 (E_RNA) where: Base-Base interactions energy: -519.455 where: short stacking energy: -217.895 Base-Backbone interact. energy: 1.406 local terms energy: -229.398859 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -63.892 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -582.855471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.855471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.855471 (E_RNA) where: Base-Base interactions energy: -360.954 where: short stacking energy: -176.612 Base-Backbone interact. energy: -1.057 local terms energy: -220.844285 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -576.976075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.976075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.976075 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -166.815 Base-Backbone interact. energy: -1.116 local terms energy: -211.226377 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -39.349 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: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -430.887524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.887524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.887524 (E_RNA) where: Base-Base interactions energy: -251.315 where: short stacking energy: -126.090 Base-Backbone interact. energy: -0.668 local terms energy: -178.904141 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -20.134 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -363.113359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.113359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.113359 (E_RNA) where: Base-Base interactions energy: -190.337 where: short stacking energy: -100.433 Base-Backbone interact. energy: 3.531 local terms energy: -176.307831 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -220.304093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.304093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.304093 (E_RNA) where: Base-Base interactions energy: -74.845 where: short stacking energy: -68.012 Base-Backbone interact. energy: 0.160 local terms energy: -145.619157 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: 13.150 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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -931.618352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.618352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.618352 (E_RNA) where: Base-Base interactions energy: -643.247 where: short stacking energy: -282.685 Base-Backbone interact. energy: 1.295 local terms energy: -289.665978 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -87.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -883.068475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.068475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.068475 (E_RNA) where: Base-Base interactions energy: -620.397 where: short stacking energy: -250.746 Base-Backbone interact. energy: -0.801 local terms energy: -261.870745 where: bonds (distance) C4'-P energy: -53.192 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -76.667 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: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -850.821033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.821033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.821033 (E_RNA) where: Base-Base interactions energy: -588.272 where: short stacking energy: -237.082 Base-Backbone interact. energy: -1.087 local terms energy: -261.462057 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -56.250 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -65.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -826.853434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.853434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.853434 (E_RNA) where: Base-Base interactions energy: -579.205 where: short stacking energy: -226.664 Base-Backbone interact. energy: 0.475 local terms energy: -248.123615 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -72.151 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -752.223213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.223213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.223213 (E_RNA) where: Base-Base interactions energy: -514.736 where: short stacking energy: -221.798 Base-Backbone interact. energy: -0.658 local terms energy: -236.829481 where: bonds (distance) C4'-P energy: -36.807 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -64.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -625.494007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.494007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.494007 (E_RNA) where: Base-Base interactions energy: -386.430 where: short stacking energy: -177.285 Base-Backbone interact. energy: -0.876 local terms energy: -238.187627 where: bonds (distance) C4'-P energy: -51.270 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -44.264 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: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -515.353126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.353126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.353126 (E_RNA) where: Base-Base interactions energy: -311.977 where: short stacking energy: -149.108 Base-Backbone interact. energy: 0.573 local terms energy: -203.948906 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -52.939 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -438.667571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.667571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.667571 (E_RNA) where: Base-Base interactions energy: -274.487 where: short stacking energy: -119.854 Base-Backbone interact. energy: -2.122 local terms energy: -162.058837 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -337.745220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.745220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.745220 (E_RNA) where: Base-Base interactions energy: -185.275 where: short stacking energy: -99.549 Base-Backbone interact. energy: -0.867 local terms energy: -151.602595 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -4.982 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -222.043760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.043760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.043760 (E_RNA) where: Base-Base interactions energy: -71.723 where: short stacking energy: -52.672 Base-Backbone interact. energy: -0.948 local terms energy: -149.372835 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: 2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -922.443006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.443006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.443006 (E_RNA) where: Base-Base interactions energy: -625.321 where: short stacking energy: -265.913 Base-Backbone interact. energy: -0.731 local terms energy: -296.390922 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -64.867 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -90.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -862.681370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.681370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.681370 (E_RNA) where: Base-Base interactions energy: -600.940 where: short stacking energy: -262.345 Base-Backbone interact. energy: -0.466 local terms energy: -261.275625 where: bonds (distance) C4'-P energy: -49.500 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -70.018 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: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -853.876655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.876655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.876655 (E_RNA) where: Base-Base interactions energy: -595.848 where: short stacking energy: -249.061 Base-Backbone interact. energy: -0.947 local terms energy: -257.081909 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -71.725 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -811.950937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.950937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.950937 (E_RNA) where: Base-Base interactions energy: -563.570 where: short stacking energy: -235.850 Base-Backbone interact. energy: 0.671 local terms energy: -249.051498 where: bonds (distance) C4'-P energy: -49.353 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -72.230 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: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -788.366841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.366841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.366841 (E_RNA) where: Base-Base interactions energy: -551.447 where: short stacking energy: -224.665 Base-Backbone interact. energy: -0.763 local terms energy: -236.156777 where: bonds (distance) C4'-P energy: -51.957 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -64.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -591.360661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.360661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.360661 (E_RNA) where: Base-Base interactions energy: -369.400 where: short stacking energy: -182.512 Base-Backbone interact. energy: -0.742 local terms energy: -221.218781 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -52.138 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -507.763852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.763852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.763852 (E_RNA) where: Base-Base interactions energy: -315.455 where: short stacking energy: -131.314 Base-Backbone interact. energy: -0.118 local terms energy: -192.190332 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -464.214367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.214367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.214367 (E_RNA) where: Base-Base interactions energy: -284.047 where: short stacking energy: -131.974 Base-Backbone interact. energy: 1.987 local terms energy: -182.153623 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -60.030 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -325.691903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.691903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.691903 (E_RNA) where: Base-Base interactions energy: -155.626 where: short stacking energy: -83.891 Base-Backbone interact. energy: -0.246 local terms energy: -169.819658 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -217.675121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.675121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.675121 (E_RNA) where: Base-Base interactions energy: -78.847 where: short stacking energy: -63.815 Base-Backbone interact. energy: 0.307 local terms energy: -139.135292 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: 9.705 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: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -932.521195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.521195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.521195 (E_RNA) where: Base-Base interactions energy: -637.401 where: short stacking energy: -267.105 Base-Backbone interact. energy: -0.273 local terms energy: -294.847536 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -59.412 flat angles C4'-P-C4' energy: -62.652 flat angles P-C4'-P energy: -39.303 tors. eta vs tors. theta energy: -86.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -868.726478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.726478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.726478 (E_RNA) where: Base-Base interactions energy: -599.760 where: short stacking energy: -240.494 Base-Backbone interact. energy: 0.354 local terms energy: -269.320442 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -70.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -835.174654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.174654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.174654 (E_RNA) where: Base-Base interactions energy: -563.239 where: short stacking energy: -237.120 Base-Backbone interact. energy: -0.502 local terms energy: -271.433596 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -78.800 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -807.203382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.203382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.203382 (E_RNA) where: Base-Base interactions energy: -555.697 where: short stacking energy: -223.931 Base-Backbone interact. energy: 0.755 local terms energy: -252.260667 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -66.780 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: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -807.838742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.838742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.838742 (E_RNA) where: Base-Base interactions energy: -545.448 where: short stacking energy: -227.979 Base-Backbone interact. energy: -0.165 local terms energy: -262.225922 where: bonds (distance) C4'-P energy: -49.652 bonds (distance) P-C4' energy: -57.903 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -65.841 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: 2 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -572.660473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.660473 (E_RNA) where: Base-Base interactions energy: -345.127 where: short stacking energy: -164.344 Base-Backbone interact. energy: -0.724 local terms energy: -226.809150 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -587.414254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.414254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.414254 (E_RNA) where: Base-Base interactions energy: -389.164 where: short stacking energy: -192.404 Base-Backbone interact. energy: -0.836 local terms energy: -197.414157 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -427.281198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.281198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.281198 (E_RNA) where: Base-Base interactions energy: -251.970 where: short stacking energy: -143.567 Base-Backbone interact. energy: -1.527 local terms energy: -173.783955 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -350.325335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.325335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.325335 (E_RNA) where: Base-Base interactions energy: -183.054 where: short stacking energy: -99.418 Base-Backbone interact. energy: -1.102 local terms energy: -166.169530 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -219.770719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.770719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.770719 (E_RNA) where: Base-Base interactions energy: -57.350 where: short stacking energy: -42.877 Base-Backbone interact. energy: -1.498 local terms energy: -160.923096 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: 8.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -942.762657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.762657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.762657 (E_RNA) where: Base-Base interactions energy: -649.079 where: short stacking energy: -266.991 Base-Backbone interact. energy: -1.658 local terms energy: -292.025239 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -46.800 tors. eta vs tors. theta energy: -80.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -863.126058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.126058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.126058 (E_RNA) where: Base-Base interactions energy: -599.293 where: short stacking energy: -238.406 Base-Backbone interact. energy: 0.972 local terms energy: -264.805340 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -65.803 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: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -864.600264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.600264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.600264 (E_RNA) where: Base-Base interactions energy: -599.652 where: short stacking energy: -245.391 Base-Backbone interact. energy: 1.289 local terms energy: -266.237207 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -76.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -776.960295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.960295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.960295 (E_RNA) where: Base-Base interactions energy: -539.425 where: short stacking energy: -233.157 Base-Backbone interact. energy: -1.169 local terms energy: -236.365701 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -53.022 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -62.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -773.034913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.034913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.034913 (E_RNA) where: Base-Base interactions energy: -546.622 where: short stacking energy: -227.664 Base-Backbone interact. energy: -1.654 local terms energy: -224.759104 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -59.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -585.814367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.814367 (E_RNA) where: Base-Base interactions energy: -373.571 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.463 local terms energy: -211.780284 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -53.765 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -533.545737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.545737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.545737 (E_RNA) where: Base-Base interactions energy: -333.255 where: short stacking energy: -131.635 Base-Backbone interact. energy: -1.498 local terms energy: -198.793350 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -32.626 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: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -456.200949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.200949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.200949 (E_RNA) where: Base-Base interactions energy: -276.741 where: short stacking energy: -132.833 Base-Backbone interact. energy: -0.922 local terms energy: -178.538056 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -341.795828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.795828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.795828 (E_RNA) where: Base-Base interactions energy: -164.259 where: short stacking energy: -107.338 Base-Backbone interact. energy: 5.693 local terms energy: -183.229458 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -55.800 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -9.983 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -222.010852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.010852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.010852 (E_RNA) where: Base-Base interactions energy: -81.978 where: short stacking energy: -78.759 Base-Backbone interact. energy: -2.446 local terms energy: -137.587421 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -16.112 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -938.809356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.809356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.809356 (E_RNA) where: Base-Base interactions energy: -653.132 where: short stacking energy: -282.359 Base-Backbone interact. energy: -0.773 local terms energy: -284.904761 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -86.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -853.803285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.803285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.803285 (E_RNA) where: Base-Base interactions energy: -590.204 where: short stacking energy: -244.189 Base-Backbone interact. energy: -0.730 local terms energy: -262.869292 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -69.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -803.459557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.459557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.459557 (E_RNA) where: Base-Base interactions energy: -549.182 where: short stacking energy: -224.553 Base-Backbone interact. energy: -1.013 local terms energy: -253.263970 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -65.062 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: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -838.515981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.515981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.515981 (E_RNA) where: Base-Base interactions energy: -578.389 where: short stacking energy: -249.663 Base-Backbone interact. energy: -0.357 local terms energy: -259.769656 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -75.677 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: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -749.564533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.564533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.564533 (E_RNA) where: Base-Base interactions energy: -524.876 where: short stacking energy: -216.179 Base-Backbone interact. energy: -0.506 local terms energy: -224.181678 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -607.626607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.626607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626607 (E_RNA) where: Base-Base interactions energy: -388.567 where: short stacking energy: -200.368 Base-Backbone interact. energy: -0.987 local terms energy: -218.072403 where: bonds (distance) C4'-P energy: -36.560 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -53.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -558.860262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.860262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.860262 (E_RNA) where: Base-Base interactions energy: -353.231 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.938 local terms energy: -204.692049 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -446.333899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.333899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.333899 (E_RNA) where: Base-Base interactions energy: -269.705 where: short stacking energy: -140.167 Base-Backbone interact. energy: 2.386 local terms energy: -179.014697 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -20.828 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: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -348.961061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.961061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.961061 (E_RNA) where: Base-Base interactions energy: -172.493 where: short stacking energy: -100.714 Base-Backbone interact. energy: 0.914 local terms energy: -177.382148 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -7.187 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: 204 Temperature: 1.350000 Total energy: -229.976069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.976069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.976069 (E_RNA) where: Base-Base interactions energy: -66.981 where: short stacking energy: -55.439 Base-Backbone interact. energy: 1.595 local terms energy: -164.590303 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -36.843 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: 2.690 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: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -939.830388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.830388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.830388 (E_RNA) where: Base-Base interactions energy: -640.646 where: short stacking energy: -275.299 Base-Backbone interact. energy: -0.144 local terms energy: -299.039887 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -39.081 tors. eta vs tors. theta energy: -90.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -837.704021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.704021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.704021 (E_RNA) where: Base-Base interactions energy: -580.102 where: short stacking energy: -228.551 Base-Backbone interact. energy: -0.531 local terms energy: -257.071320 where: bonds (distance) C4'-P energy: -56.252 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -60.140 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: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -840.710804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.710804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.710804 (E_RNA) where: Base-Base interactions energy: -581.532 where: short stacking energy: -239.287 Base-Backbone interact. energy: -0.800 local terms energy: -258.379478 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -74.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -829.022584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.022584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.022584 (E_RNA) where: Base-Base interactions energy: -571.252 where: short stacking energy: -230.355 Base-Backbone interact. energy: 1.794 local terms energy: -259.564329 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -755.831934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.831934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.831934 (E_RNA) where: Base-Base interactions energy: -520.395 where: short stacking energy: -204.543 Base-Backbone interact. energy: -0.203 local terms energy: -235.233731 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -59.893 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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -605.473226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.473226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.473226 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.351 local terms energy: -217.885412 where: bonds (distance) C4'-P energy: -58.181 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -540.400445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.400445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.400445 (E_RNA) where: Base-Base interactions energy: -351.396 where: short stacking energy: -146.683 Base-Backbone interact. energy: 0.334 local terms energy: -189.337711 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -30.830 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: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -432.434923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.434923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.434923 (E_RNA) where: Base-Base interactions energy: -257.680 where: short stacking energy: -142.895 Base-Backbone interact. energy: -0.609 local terms energy: -174.146511 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -339.657873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.657873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.657873 (E_RNA) where: Base-Base interactions energy: -182.216 where: short stacking energy: -79.345 Base-Backbone interact. energy: -1.428 local terms energy: -156.014602 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -238.506836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.506836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.506836 (E_RNA) where: Base-Base interactions energy: -85.229 where: short stacking energy: -65.439 Base-Backbone interact. energy: 0.785 local terms energy: -154.062826 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -938.058630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.058630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.058630 (E_RNA) where: Base-Base interactions energy: -632.025 where: short stacking energy: -267.699 Base-Backbone interact. energy: -1.232 local terms energy: -304.801903 where: bonds (distance) C4'-P energy: -59.960 bonds (distance) P-C4' energy: -63.368 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -87.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -828.151776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.151776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.151776 (E_RNA) where: Base-Base interactions energy: -563.797 where: short stacking energy: -239.185 Base-Backbone interact. energy: -1.170 local terms energy: -263.185119 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -38.691 tors. eta vs tors. theta energy: -65.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -843.648372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.648372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.648372 (E_RNA) where: Base-Base interactions energy: -566.580 where: short stacking energy: -247.917 Base-Backbone interact. energy: -1.042 local terms energy: -276.026207 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -59.778 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -76.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -829.843358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.843358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.843358 (E_RNA) where: Base-Base interactions energy: -571.776 where: short stacking energy: -226.388 Base-Backbone interact. energy: -0.394 local terms energy: -257.673454 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -65.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -775.356000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.356000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.356000 (E_RNA) where: Base-Base interactions energy: -561.165 where: short stacking energy: -234.588 Base-Backbone interact. energy: -0.577 local terms energy: -213.614492 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -597.769653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.769653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.769653 (E_RNA) where: Base-Base interactions energy: -390.760 where: short stacking energy: -169.820 Base-Backbone interact. energy: -2.151 local terms energy: -204.858823 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -531.200481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.200481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.200481 (E_RNA) where: Base-Base interactions energy: -338.837 where: short stacking energy: -162.199 Base-Backbone interact. energy: -3.031 local terms energy: -189.331723 where: bonds (distance) C4'-P energy: -35.908 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -451.087769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.087769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.087769 (E_RNA) where: Base-Base interactions energy: -258.889 where: short stacking energy: -128.564 Base-Backbone interact. energy: -0.656 local terms energy: -191.542309 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -349.135640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.135640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.135640 (E_RNA) where: Base-Base interactions energy: -203.632 where: short stacking energy: -105.959 Base-Backbone interact. energy: -1.084 local terms energy: -144.419265 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -7.222 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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -220.274026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.274026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.274026 (E_RNA) where: Base-Base interactions energy: -89.936 where: short stacking energy: -68.421 Base-Backbone interact. energy: -1.692 local terms energy: -128.646331 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -47.325 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: 8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -938.051552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.051552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.051552 (E_RNA) where: Base-Base interactions energy: -635.285 where: short stacking energy: -272.470 Base-Backbone interact. energy: -0.364 local terms energy: -302.402588 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -63.829 flat angles P-C4'-P energy: -48.384 tors. eta vs tors. theta energy: -83.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -853.636839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.636839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.636839 (E_RNA) where: Base-Base interactions energy: -563.022 where: short stacking energy: -243.095 Base-Backbone interact. energy: -0.399 local terms energy: -290.215853 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -57.705 flat angles C4'-P-C4' energy: -58.212 flat angles P-C4'-P energy: -40.361 tors. eta vs tors. theta energy: -78.683 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: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -828.022302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.022302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.022302 (E_RNA) where: Base-Base interactions energy: -573.774 where: short stacking energy: -223.980 Base-Backbone interact. energy: -2.035 local terms energy: -252.213437 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -836.357447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.357447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.357447 (E_RNA) where: Base-Base interactions energy: -573.222 where: short stacking energy: -241.586 Base-Backbone interact. energy: -1.731 local terms energy: -261.404188 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -67.194 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -794.810292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.810292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.810292 (E_RNA) where: Base-Base interactions energy: -539.001 where: short stacking energy: -237.551 Base-Backbone interact. energy: 0.643 local terms energy: -256.452051 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -63.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -633.054882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.054882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.054882 (E_RNA) where: Base-Base interactions energy: -404.544 where: short stacking energy: -180.972 Base-Backbone interact. energy: -0.920 local terms energy: -227.590535 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -533.789354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.789354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789354 (E_RNA) where: Base-Base interactions energy: -342.493 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.777 local terms energy: -190.518866 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -461.260818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.260818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.260818 (E_RNA) where: Base-Base interactions energy: -279.918 where: short stacking energy: -109.593 Base-Backbone interact. energy: -0.707 local terms energy: -180.636651 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -332.881498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.881498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.881498 (E_RNA) where: Base-Base interactions energy: -167.227 where: short stacking energy: -96.246 Base-Backbone interact. energy: -1.348 local terms energy: -164.306477 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -3.714 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: 207 Temperature: 1.350000 Total energy: -236.675960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.675960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.675960 (E_RNA) where: Base-Base interactions energy: -83.137 where: short stacking energy: -76.894 Base-Backbone interact. energy: -1.092 local terms energy: -152.446676 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -7.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -935.606415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.606415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.606415 (E_RNA) where: Base-Base interactions energy: -638.444 where: short stacking energy: -270.983 Base-Backbone interact. energy: -0.926 local terms energy: -296.235728 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -86.424 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: 208 Temperature: 0.950000 Total energy: -850.822416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.822416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.822416 (E_RNA) where: Base-Base interactions energy: -587.326 where: short stacking energy: -251.875 Base-Backbone interact. energy: 2.216 local terms energy: -265.712242 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -70.766 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -814.418946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.418946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.418946 (E_RNA) where: Base-Base interactions energy: -562.122 where: short stacking energy: -243.261 Base-Backbone interact. energy: 4.284 local terms energy: -256.581241 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -53.953 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -68.959 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: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -790.789135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.789135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.789135 (E_RNA) where: Base-Base interactions energy: -558.252 where: short stacking energy: -233.851 Base-Backbone interact. energy: -1.195 local terms energy: -231.341577 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -58.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -771.297215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.297215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.297215 (E_RNA) where: Base-Base interactions energy: -528.457 where: short stacking energy: -213.341 Base-Backbone interact. energy: -0.069 local terms energy: -242.771089 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -39.672 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -42.659 tors. eta vs tors. theta energy: -59.220 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -660.612643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.612643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.612643 (E_RNA) where: Base-Base interactions energy: -434.484 where: short stacking energy: -203.557 Base-Backbone interact. energy: -0.446 local terms energy: -225.682373 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -535.427093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.427093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.427093 (E_RNA) where: Base-Base interactions energy: -316.972 where: short stacking energy: -157.099 Base-Backbone interact. energy: 0.552 local terms energy: -219.007501 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -33.112 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: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -473.756734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.756734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.756734 (E_RNA) where: Base-Base interactions energy: -313.804 where: short stacking energy: -117.645 Base-Backbone interact. energy: -0.048 local terms energy: -159.904767 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -48.543 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.426 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: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -319.711111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.711111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.711111 (E_RNA) where: Base-Base interactions energy: -161.133 where: short stacking energy: -79.491 Base-Backbone interact. energy: 0.183 local terms energy: -158.760833 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -232.336234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.336234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.336234 (E_RNA) where: Base-Base interactions energy: -81.982 where: short stacking energy: -71.732 Base-Backbone interact. energy: -0.265 local terms energy: -150.088757 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -41.722 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: 10.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -937.292484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.292484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.292484 (E_RNA) where: Base-Base interactions energy: -653.081 where: short stacking energy: -275.475 Base-Backbone interact. energy: -0.963 local terms energy: -283.248054 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -88.468 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: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -874.770787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.770787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.770787 (E_RNA) where: Base-Base interactions energy: -605.445 where: short stacking energy: -254.676 Base-Backbone interact. energy: -0.478 local terms energy: -268.847176 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -72.060 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -776.709298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.709298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.709298 (E_RNA) where: Base-Base interactions energy: -530.824 where: short stacking energy: -218.347 Base-Backbone interact. energy: -1.599 local terms energy: -244.286217 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -58.005 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: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -834.854833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.854833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.854833 (E_RNA) where: Base-Base interactions energy: -575.255 where: short stacking energy: -238.862 Base-Backbone interact. energy: -0.619 local terms energy: -258.980117 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -61.883 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -781.216859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.216859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.216859 (E_RNA) where: Base-Base interactions energy: -540.687 where: short stacking energy: -213.526 Base-Backbone interact. energy: -1.112 local terms energy: -239.417877 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -53.622 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -690.455630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.455630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.455630 (E_RNA) where: Base-Base interactions energy: -454.890 where: short stacking energy: -221.711 Base-Backbone interact. energy: -0.298 local terms energy: -235.267610 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -46.513 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -63.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -534.274404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.274404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.274404 (E_RNA) where: Base-Base interactions energy: -336.534 where: short stacking energy: -143.084 Base-Backbone interact. energy: 1.351 local terms energy: -199.091477 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -29.071 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: 209 Temperature: 1.250000 Total energy: -480.044764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.044764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.044764 (E_RNA) where: Base-Base interactions energy: -293.646 where: short stacking energy: -127.296 Base-Backbone interact. energy: -1.418 local terms energy: -184.981118 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -21.510 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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -317.846841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.846841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.846841 (E_RNA) where: Base-Base interactions energy: -163.280 where: short stacking energy: -81.392 Base-Backbone interact. energy: -0.310 local terms energy: -154.257110 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -3.628 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: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -218.538651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.538651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.538651 (E_RNA) where: Base-Base interactions energy: -72.043 where: short stacking energy: -70.606 Base-Backbone interact. energy: 0.426 local terms energy: -146.921789 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -47.485 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -1.967 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: 210 Temperature: 0.900000 Total energy: -943.244701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.244701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.244701 (E_RNA) where: Base-Base interactions energy: -650.207 where: short stacking energy: -260.217 Base-Backbone interact. energy: -1.151 local terms energy: -291.887326 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -83.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -880.697717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.697717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.697717 (E_RNA) where: Base-Base interactions energy: -602.446 where: short stacking energy: -245.855 Base-Backbone interact. energy: -1.170 local terms energy: -277.081183 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -77.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -843.193483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.193483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.193483 (E_RNA) where: Base-Base interactions energy: -586.030 where: short stacking energy: -258.637 Base-Backbone interact. energy: 2.478 local terms energy: -259.641502 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -41.550 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -782.907418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.907418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.907418 (E_RNA) where: Base-Base interactions energy: -536.110 where: short stacking energy: -224.778 Base-Backbone interact. energy: -2.836 local terms energy: -243.960638 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -54.983 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -63.325 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: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -711.283628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.283628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.283628 (E_RNA) where: Base-Base interactions energy: -473.734 where: short stacking energy: -231.567 Base-Backbone interact. energy: -0.892 local terms energy: -236.657435 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -74.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -749.767008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.767008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.767008 (E_RNA) where: Base-Base interactions energy: -519.323 where: short stacking energy: -201.137 Base-Backbone interact. energy: 0.225 local terms energy: -230.669279 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -54.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -523.328570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.328570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328570 (E_RNA) where: Base-Base interactions energy: -335.731 where: short stacking energy: -129.606 Base-Backbone interact. energy: 0.252 local terms energy: -187.848862 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -21.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -493.133862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.133862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.133862 (E_RNA) where: Base-Base interactions energy: -294.434 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.134 local terms energy: -198.565476 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -25.877 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: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -318.827287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.827287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.827287 (E_RNA) where: Base-Base interactions energy: -154.283 where: short stacking energy: -84.035 Base-Backbone interact. energy: 0.088 local terms energy: -164.632291 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -250.862699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.862699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.862699 (E_RNA) where: Base-Base interactions energy: -120.341 where: short stacking energy: -69.120 Base-Backbone interact. energy: -0.096 local terms energy: -130.425730 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: 9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -951.564326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.564326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.564326 (E_RNA) where: Base-Base interactions energy: -669.674 where: short stacking energy: -282.531 Base-Backbone interact. energy: 0.345 local terms energy: -282.235376 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -85.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -862.988964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.988964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.988964 (E_RNA) where: Base-Base interactions energy: -594.654 where: short stacking energy: -235.938 Base-Backbone interact. energy: -0.819 local terms energy: -267.515490 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -41.919 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -832.571372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.571372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.571372 (E_RNA) where: Base-Base interactions energy: -577.488 where: short stacking energy: -222.209 Base-Backbone interact. energy: -0.484 local terms energy: -254.599773 where: bonds (distance) C4'-P energy: -48.754 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -68.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -805.566388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.566388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.566388 (E_RNA) where: Base-Base interactions energy: -553.129 where: short stacking energy: -239.211 Base-Backbone interact. energy: -0.749 local terms energy: -251.688047 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -72.211 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -703.541660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.541660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.541660 (E_RNA) where: Base-Base interactions energy: -454.927 where: short stacking energy: -218.476 Base-Backbone interact. energy: -0.353 local terms energy: -248.261772 where: bonds (distance) C4'-P energy: -49.535 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -62.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -731.821694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.821694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.821694 (E_RNA) where: Base-Base interactions energy: -503.355 where: short stacking energy: -215.917 Base-Backbone interact. energy: 1.679 local terms energy: -230.145947 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -549.372904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.372904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.372904 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -138.082 Base-Backbone interact. energy: -0.455 local terms energy: -189.595900 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -555.187178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.187178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.187178 (E_RNA) where: Base-Base interactions energy: -361.678 where: short stacking energy: -151.330 Base-Backbone interact. energy: 0.496 local terms energy: -194.005626 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -43.024 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -350.719344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.719344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.719344 (E_RNA) where: Base-Base interactions energy: -195.445 where: short stacking energy: -100.530 Base-Backbone interact. energy: 0.874 local terms energy: -156.148702 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -242.390005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.390005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.390005 (E_RNA) where: Base-Base interactions energy: -99.360 where: short stacking energy: -73.229 Base-Backbone interact. energy: -0.652 local terms energy: -142.378612 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: 6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -945.933397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.933397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.933397 (E_RNA) where: Base-Base interactions energy: -654.749 where: short stacking energy: -265.114 Base-Backbone interact. energy: 1.192 local terms energy: -292.376328 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -54.528 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -45.862 tors. eta vs tors. theta energy: -84.610 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: 212 Temperature: 0.950000 Total energy: -891.042860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.042860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.042860 (E_RNA) where: Base-Base interactions energy: -622.569 where: short stacking energy: -266.889 Base-Backbone interact. energy: -0.620 local terms energy: -267.854026 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -80.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -823.086247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.086247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.086247 (E_RNA) where: Base-Base interactions energy: -559.252 where: short stacking energy: -232.106 Base-Backbone interact. energy: -1.661 local terms energy: -262.173348 where: bonds (distance) C4'-P energy: -52.054 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -53.313 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -790.714351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.714351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.714351 (E_RNA) where: Base-Base interactions energy: -539.869 where: short stacking energy: -224.839 Base-Backbone interact. energy: -1.309 local terms energy: -249.536477 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -751.263662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.263662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.263662 (E_RNA) where: Base-Base interactions energy: -518.704 where: short stacking energy: -233.565 Base-Backbone interact. energy: -0.112 local terms energy: -232.447488 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -54.077 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: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -658.528139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.528139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.528139 (E_RNA) where: Base-Base interactions energy: -418.465 where: short stacking energy: -191.463 Base-Backbone interact. energy: -0.368 local terms energy: -239.695049 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -59.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -609.838205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.838205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.838205 (E_RNA) where: Base-Base interactions energy: -400.960 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.391 local terms energy: -208.486535 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -478.069003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.069003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.069003 (E_RNA) where: Base-Base interactions energy: -286.463 where: short stacking energy: -130.029 Base-Backbone interact. energy: -4.558 local terms energy: -187.048487 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -330.250066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.250066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.250066 (E_RNA) where: Base-Base interactions energy: -178.408 where: short stacking energy: -81.666 Base-Backbone interact. energy: -2.628 local terms energy: -149.213901 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: 1.238 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: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -207.046774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.046774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.046774 (E_RNA) where: Base-Base interactions energy: -65.779 where: short stacking energy: -58.259 Base-Backbone interact. energy: 4.516 local terms energy: -145.783686 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: 5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -950.797671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.797671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.797671 (E_RNA) where: Base-Base interactions energy: -676.930 where: short stacking energy: -271.850 Base-Backbone interact. energy: -0.694 local terms energy: -273.174080 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -79.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -899.087851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.087851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.087851 (E_RNA) where: Base-Base interactions energy: -636.914 where: short stacking energy: -266.823 Base-Backbone interact. energy: -0.713 local terms energy: -261.460972 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -61.583 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -75.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -842.352121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.352121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.352121 (E_RNA) where: Base-Base interactions energy: -585.817 where: short stacking energy: -247.930 Base-Backbone interact. energy: -0.865 local terms energy: -255.670673 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -793.477936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.477936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.477936 (E_RNA) where: Base-Base interactions energy: -544.860 where: short stacking energy: -240.631 Base-Backbone interact. energy: 4.078 local terms energy: -252.695895 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -69.887 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -775.293974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.293974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.293974 (E_RNA) where: Base-Base interactions energy: -523.597 where: short stacking energy: -228.623 Base-Backbone interact. energy: -1.510 local terms energy: -250.186845 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -62.576 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: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -630.841295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.841295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.841295 (E_RNA) where: Base-Base interactions energy: -428.873 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.622 local terms energy: -201.345803 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -48.330 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -614.617332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.617332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.617332 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -187.017 Base-Backbone interact. energy: -0.660 local terms energy: -201.085539 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -522.280998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.280998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.280998 (E_RNA) where: Base-Base interactions energy: -324.211 where: short stacking energy: -155.756 Base-Backbone interact. energy: -1.275 local terms energy: -196.795147 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -342.842904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.842904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.842904 (E_RNA) where: Base-Base interactions energy: -163.322 where: short stacking energy: -91.913 Base-Backbone interact. energy: -1.022 local terms energy: -178.498565 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -15.165 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: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -247.232441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.232441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.232441 (E_RNA) where: Base-Base interactions energy: -91.782 where: short stacking energy: -86.337 Base-Backbone interact. energy: -0.520 local terms energy: -154.930751 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -944.546178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.546178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.546178 (E_RNA) where: Base-Base interactions energy: -659.025 where: short stacking energy: -276.662 Base-Backbone interact. energy: -0.308 local terms energy: -285.213461 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -44.551 tors. eta vs tors. theta energy: -85.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -895.894723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.894723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.894723 (E_RNA) where: Base-Base interactions energy: -615.671 where: short stacking energy: -250.711 Base-Backbone interact. energy: -0.313 local terms energy: -279.911180 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -55.244 flat angles C4'-P-C4' energy: -61.244 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -72.255 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: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -841.589590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.589590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.589590 (E_RNA) where: Base-Base interactions energy: -590.674 where: short stacking energy: -229.187 Base-Backbone interact. energy: -0.114 local terms energy: -250.801496 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -61.906 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: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -798.853943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.853943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.853943 (E_RNA) where: Base-Base interactions energy: -545.867 where: short stacking energy: -235.944 Base-Backbone interact. energy: -0.755 local terms energy: -252.231877 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -793.267058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.267058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.267058 (E_RNA) where: Base-Base interactions energy: -527.979 where: short stacking energy: -223.966 Base-Backbone interact. energy: -1.079 local terms energy: -264.208772 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -52.632 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -59.774 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: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -605.733039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.733039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.733039 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -174.592 Base-Backbone interact. energy: -0.280 local terms energy: -200.383205 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -38.179 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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -601.837422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.837422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.837422 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -177.797 Base-Backbone interact. energy: -0.205 local terms energy: -219.377400 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -495.446791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.446791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.446791 (E_RNA) where: Base-Base interactions energy: -313.924 where: short stacking energy: -128.487 Base-Backbone interact. energy: 0.254 local terms energy: -181.777675 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -25.019 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -313.614813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.614813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.614813 (E_RNA) where: Base-Base interactions energy: -156.639 where: short stacking energy: -85.368 Base-Backbone interact. energy: -0.961 local terms energy: -156.015202 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: 2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -239.707174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.707174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.707174 (E_RNA) where: Base-Base interactions energy: -87.976 where: short stacking energy: -86.002 Base-Backbone interact. energy: -0.127 local terms energy: -151.603656 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -35.254 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: 0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -965.776918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.776918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.776918 (E_RNA) where: Base-Base interactions energy: -681.922 where: short stacking energy: -274.222 Base-Backbone interact. energy: -0.448 local terms energy: -283.406913 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -61.711 flat angles P-C4'-P energy: -38.607 tors. eta vs tors. theta energy: -84.070 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: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -883.817573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.817573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.817573 (E_RNA) where: Base-Base interactions energy: -606.295 where: short stacking energy: -254.679 Base-Backbone interact. energy: -0.772 local terms energy: -276.750811 where: bonds (distance) C4'-P energy: -49.614 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -57.525 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -83.610 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -832.283195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.283195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.283195 (E_RNA) where: Base-Base interactions energy: -577.050 where: short stacking energy: -247.303 Base-Backbone interact. energy: 2.849 local terms energy: -258.082925 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -33.013 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: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -790.539615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.539615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.539615 (E_RNA) where: Base-Base interactions energy: -547.553 where: short stacking energy: -218.906 Base-Backbone interact. energy: -0.059 local terms energy: -242.927576 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -66.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -785.474590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.474590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.474590 (E_RNA) where: Base-Base interactions energy: -538.451 where: short stacking energy: -214.759 Base-Backbone interact. energy: -0.360 local terms energy: -246.663619 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -39.669 tors. eta vs tors. theta energy: -62.953 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -600.310845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.310845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.310845 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -181.485 Base-Backbone interact. energy: -2.026 local terms energy: -224.545075 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -57.198 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -597.987433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.987433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.987433 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -160.510 Base-Backbone interact. energy: 0.329 local terms energy: -204.555442 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -41.328 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: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -497.122349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.122349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.122349 (E_RNA) where: Base-Base interactions energy: -296.288 where: short stacking energy: -127.192 Base-Backbone interact. energy: 0.411 local terms energy: -201.245537 where: bonds (distance) C4'-P energy: -51.476 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -29.264 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -370.940631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.940631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.940631 (E_RNA) where: Base-Base interactions energy: -188.391 where: short stacking energy: -90.404 Base-Backbone interact. energy: -0.707 local terms energy: -181.842160 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -18.290 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: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -226.989098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.989098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.989098 (E_RNA) where: Base-Base interactions energy: -76.011 where: short stacking energy: -72.515 Base-Backbone interact. energy: -0.739 local terms energy: -150.238915 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -1.893 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: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -952.292744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.292744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.292744 (E_RNA) where: Base-Base interactions energy: -682.040 where: short stacking energy: -266.685 Base-Backbone interact. energy: 2.074 local terms energy: -272.326226 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -83.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -896.804654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.804654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.804654 (E_RNA) where: Base-Base interactions energy: -613.703 where: short stacking energy: -255.509 Base-Backbone interact. energy: -1.962 local terms energy: -281.139442 where: bonds (distance) C4'-P energy: -54.152 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -60.841 flat angles P-C4'-P energy: -34.887 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: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -829.982356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.982356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.982356 (E_RNA) where: Base-Base interactions energy: -569.533 where: short stacking energy: -237.702 Base-Backbone interact. energy: -0.469 local terms energy: -259.980942 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -73.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -780.799667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.799667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.799667 (E_RNA) where: Base-Base interactions energy: -530.103 where: short stacking energy: -223.518 Base-Backbone interact. energy: -1.173 local terms energy: -249.524554 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -62.532 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -762.069205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.069205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.069205 (E_RNA) where: Base-Base interactions energy: -522.440 where: short stacking energy: -221.743 Base-Backbone interact. energy: -0.543 local terms energy: -239.086241 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -52.767 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -69.298 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: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -555.287515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.287515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.287515 (E_RNA) where: Base-Base interactions energy: -337.694 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.088 local terms energy: -217.505598 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -38.928 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: 216 Temperature: 1.200000 Total energy: -542.479908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.479908 (E_RNA) where: Base-Base interactions energy: -335.456 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.529 local terms energy: -206.494631 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -477.222587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.222587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.222587 (E_RNA) where: Base-Base interactions energy: -289.163 where: short stacking energy: -134.287 Base-Backbone interact. energy: 1.154 local terms energy: -189.213307 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -254.937303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.937303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.937303 (E_RNA) where: Base-Base interactions energy: -81.433 where: short stacking energy: -75.078 Base-Backbone interact. energy: -0.559 local terms energy: -172.945622 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -6.154 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: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -320.862827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.862827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.862827 (E_RNA) where: Base-Base interactions energy: -172.730 where: short stacking energy: -92.617 Base-Backbone interact. energy: -1.779 local terms energy: -146.353610 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -0.899 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: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -959.262290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.262290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.262290 (E_RNA) where: Base-Base interactions energy: -668.787 where: short stacking energy: -255.730 Base-Backbone interact. energy: 1.923 local terms energy: -292.398851 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -85.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -897.714497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.714497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.714497 (E_RNA) where: Base-Base interactions energy: -623.118 where: short stacking energy: -259.834 Base-Backbone interact. energy: 0.305 local terms energy: -274.901801 where: bonds (distance) C4'-P energy: -53.511 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -81.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -826.872882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.872882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.872882 (E_RNA) where: Base-Base interactions energy: -571.158 where: short stacking energy: -228.545 Base-Backbone interact. energy: -1.838 local terms energy: -253.876465 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -29.164 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: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -788.408136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.408136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.408136 (E_RNA) where: Base-Base interactions energy: -538.586 where: short stacking energy: -219.424 Base-Backbone interact. energy: -1.667 local terms energy: -248.155353 where: bonds (distance) C4'-P energy: -45.009 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -758.799730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.799730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.799730 (E_RNA) where: Base-Base interactions energy: -513.351 where: short stacking energy: -210.980 Base-Backbone interact. energy: -0.652 local terms energy: -244.796126 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -607.779173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.779173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.779173 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -181.874 Base-Backbone interact. energy: -0.298 local terms energy: -198.441810 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -558.425264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425264 (E_RNA) where: Base-Base interactions energy: -363.085 where: short stacking energy: -162.847 Base-Backbone interact. energy: 2.077 local terms energy: -197.416903 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -474.500541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.500541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.500541 (E_RNA) where: Base-Base interactions energy: -295.061 where: short stacking energy: -148.908 Base-Backbone interact. energy: 0.363 local terms energy: -179.802798 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -31.697 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -252.324136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.324136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.324136 (E_RNA) where: Base-Base interactions energy: -103.759 where: short stacking energy: -71.379 Base-Backbone interact. energy: 0.943 local terms energy: -149.507531 where: bonds (distance) C4'-P energy: -43.875 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -316.112491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.112491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.112491 (E_RNA) where: Base-Base interactions energy: -141.708 where: short stacking energy: -89.029 Base-Backbone interact. energy: 1.029 local terms energy: -175.433681 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -957.664968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.664968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.664968 (E_RNA) where: Base-Base interactions energy: -663.688 where: short stacking energy: -263.299 Base-Backbone interact. energy: -0.369 local terms energy: -293.608003 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -62.775 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -85.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -891.600038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.600038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.600038 (E_RNA) where: Base-Base interactions energy: -621.724 where: short stacking energy: -237.783 Base-Backbone interact. energy: -1.080 local terms energy: -268.795609 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -74.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -832.214926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.214926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.214926 (E_RNA) where: Base-Base interactions energy: -573.726 where: short stacking energy: -230.120 Base-Backbone interact. energy: -0.794 local terms energy: -257.695393 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -67.131 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -778.690811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.690811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.690811 (E_RNA) where: Base-Base interactions energy: -529.671 where: short stacking energy: -231.083 Base-Backbone interact. energy: 1.985 local terms energy: -251.004764 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -65.812 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: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -747.086030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.086030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.086030 (E_RNA) where: Base-Base interactions energy: -518.029 where: short stacking energy: -212.188 Base-Backbone interact. energy: -0.656 local terms energy: -228.400827 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -52.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -626.304072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.304072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.304072 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -196.520 Base-Backbone interact. energy: -1.222 local terms energy: -197.793641 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -531.909238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.909238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.909238 (E_RNA) where: Base-Base interactions energy: -334.159 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.487 local terms energy: -197.263632 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -477.195535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.195535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.195535 (E_RNA) where: Base-Base interactions energy: -298.243 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.897 local terms energy: -178.055197 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -318.836984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.836984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.836984 (E_RNA) where: Base-Base interactions energy: -147.676 where: short stacking energy: -88.798 Base-Backbone interact. energy: -0.126 local terms energy: -171.035073 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -53.623 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -9.820 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: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -233.388270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.388270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.388270 (E_RNA) where: Base-Base interactions energy: -79.461 where: short stacking energy: -60.662 Base-Backbone interact. energy: -0.803 local terms energy: -153.123766 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -49.224 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: 3.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -959.658079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.658079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.658079 (E_RNA) where: Base-Base interactions energy: -677.873 where: short stacking energy: -272.199 Base-Backbone interact. energy: 1.978 local terms energy: -283.762355 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -84.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -909.481560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.481560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.481560 (E_RNA) where: Base-Base interactions energy: -628.157 where: short stacking energy: -266.712 Base-Backbone interact. energy: 1.022 local terms energy: -282.346600 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -49.148 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -85.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -833.646783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.646783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.646783 (E_RNA) where: Base-Base interactions energy: -575.161 where: short stacking energy: -252.681 Base-Backbone interact. energy: -0.376 local terms energy: -258.109013 where: bonds (distance) C4'-P energy: -49.290 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -71.617 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: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -775.431328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.431328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.431328 (E_RNA) where: Base-Base interactions energy: -537.288 where: short stacking energy: -213.531 Base-Backbone interact. energy: -3.632 local terms energy: -234.511362 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -55.785 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: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -783.184591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.184591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.184591 (E_RNA) where: Base-Base interactions energy: -555.664 where: short stacking energy: -218.123 Base-Backbone interact. energy: 0.081 local terms energy: -227.602008 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -57.450 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -640.934289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.934289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.934289 (E_RNA) where: Base-Base interactions energy: -402.892 where: short stacking energy: -183.941 Base-Backbone interact. energy: -1.460 local terms energy: -236.582415 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -58.782 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -537.054138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.054138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.054138 (E_RNA) where: Base-Base interactions energy: -327.661 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.457 local terms energy: -208.935847 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -33.179 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: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -471.138633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.138633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.138633 (E_RNA) where: Base-Base interactions energy: -280.210 where: short stacking energy: -129.791 Base-Backbone interact. energy: -1.516 local terms energy: -189.412669 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -53.123 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -23.348 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: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -345.130850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.130850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.130850 (E_RNA) where: Base-Base interactions energy: -183.992 where: short stacking energy: -111.813 Base-Backbone interact. energy: 1.164 local terms energy: -162.303319 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -47.101 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -238.507488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.507488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.507488 (E_RNA) where: Base-Base interactions energy: -98.356 where: short stacking energy: -67.541 Base-Backbone interact. energy: -0.626 local terms energy: -139.525730 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: 2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -942.741372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.741372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.741372 (E_RNA) where: Base-Base interactions energy: -664.700 where: short stacking energy: -264.590 Base-Backbone interact. energy: -0.429 local terms energy: -277.612225 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -79.532 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: 220 Temperature: 0.950000 Total energy: -914.307761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.307761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.307761 (E_RNA) where: Base-Base interactions energy: -623.631 where: short stacking energy: -265.064 Base-Backbone interact. energy: -1.390 local terms energy: -289.287304 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -83.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -793.019616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.019616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.019616 (E_RNA) where: Base-Base interactions energy: -529.527 where: short stacking energy: -232.256 Base-Backbone interact. energy: -0.967 local terms energy: -262.525861 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -55.012 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -62.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -812.622726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.622726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.622726 (E_RNA) where: Base-Base interactions energy: -562.363 where: short stacking energy: -231.426 Base-Backbone interact. energy: 1.824 local terms energy: -252.084178 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -67.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -811.934604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.934604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.934604 (E_RNA) where: Base-Base interactions energy: -555.779 where: short stacking energy: -223.273 Base-Backbone interact. energy: -0.587 local terms energy: -255.568952 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -56.579 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -621.112424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.112424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.112424 (E_RNA) where: Base-Base interactions energy: -400.711 where: short stacking energy: -177.878 Base-Backbone interact. energy: -0.462 local terms energy: -219.939156 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -522.015661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.015661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.015661 (E_RNA) where: Base-Base interactions energy: -334.413 where: short stacking energy: -145.460 Base-Backbone interact. energy: 0.260 local terms energy: -187.862755 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -28.528 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: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -381.786492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.786492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.786492 (E_RNA) where: Base-Base interactions energy: -200.681 where: short stacking energy: -98.757 Base-Backbone interact. energy: -0.488 local terms energy: -180.617750 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -320.666677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.666677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.666677 (E_RNA) where: Base-Base interactions energy: -161.878 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.650 local terms energy: -158.138093 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -9.874 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: 220 Temperature: 1.350000 Total energy: -235.459461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.459461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.459461 (E_RNA) where: Base-Base interactions energy: -99.186 where: short stacking energy: -70.596 Base-Backbone interact. energy: -0.021 local terms energy: -136.252792 where: bonds (distance) C4'-P energy: -37.861 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: 7.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -941.937971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.937971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.937971 (E_RNA) where: Base-Base interactions energy: -653.745 where: short stacking energy: -260.615 Base-Backbone interact. energy: 0.076 local terms energy: -288.269086 where: bonds (distance) C4'-P energy: -49.444 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -83.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -887.669108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.669108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.669108 (E_RNA) where: Base-Base interactions energy: -598.234 where: short stacking energy: -241.592 Base-Backbone interact. energy: -0.934 local terms energy: -288.501091 where: bonds (distance) C4'-P energy: -58.464 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -40.896 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: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -817.705922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.705922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.705922 (E_RNA) where: Base-Base interactions energy: -564.035 where: short stacking energy: -244.257 Base-Backbone interact. energy: -1.326 local terms energy: -252.344334 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -67.584 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: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -791.261085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.261085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.261085 (E_RNA) where: Base-Base interactions energy: -553.601 where: short stacking energy: -228.168 Base-Backbone interact. energy: -0.784 local terms energy: -236.875874 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -780.687732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.687732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.687732 (E_RNA) where: Base-Base interactions energy: -528.691 where: short stacking energy: -225.923 Base-Backbone interact. energy: -0.387 local terms energy: -251.609500 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -615.637476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.637476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.637476 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -190.256 Base-Backbone interact. energy: 0.182 local terms energy: -209.759808 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -27.424 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -488.256868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.256868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.256868 (E_RNA) where: Base-Base interactions energy: -289.301 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.248 local terms energy: -198.707255 where: bonds (distance) C4'-P energy: -48.066 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -24.770 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: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -392.403045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.403045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.403045 (E_RNA) where: Base-Base interactions energy: -219.583 where: short stacking energy: -108.603 Base-Backbone interact. energy: -0.111 local terms energy: -172.709252 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -15.356 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: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -316.202013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.202013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.202013 (E_RNA) where: Base-Base interactions energy: -156.505 where: short stacking energy: -75.602 Base-Backbone interact. energy: -2.041 local terms energy: -157.655229 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: 0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -220.201643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.201643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.201643 (E_RNA) where: Base-Base interactions energy: -85.961 where: short stacking energy: -69.641 Base-Backbone interact. energy: -1.226 local terms energy: -133.015317 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: 6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -941.701259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.701259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.701259 (E_RNA) where: Base-Base interactions energy: -662.607 where: short stacking energy: -273.518 Base-Backbone interact. energy: -0.509 local terms energy: -278.584567 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -88.459 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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -906.899468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.899468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.899468 (E_RNA) where: Base-Base interactions energy: -617.862 where: short stacking energy: -253.918 Base-Backbone interact. energy: -2.206 local terms energy: -286.830911 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -83.188 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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -820.384238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.384238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.384238 (E_RNA) where: Base-Base interactions energy: -562.771 where: short stacking energy: -243.338 Base-Backbone interact. energy: -0.750 local terms energy: -256.862767 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -52.444 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -69.151 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: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -813.636915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.636915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.636915 (E_RNA) where: Base-Base interactions energy: -566.482 where: short stacking energy: -222.926 Base-Backbone interact. energy: 0.664 local terms energy: -247.819432 where: bonds (distance) C4'-P energy: -50.057 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -779.609980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.609980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.609980 (E_RNA) where: Base-Base interactions energy: -547.909 where: short stacking energy: -211.517 Base-Backbone interact. energy: 0.461 local terms energy: -232.161486 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -53.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -643.437214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.437214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.437214 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -198.252 Base-Backbone interact. energy: 0.915 local terms energy: -222.273994 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -478.100264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.100264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.100264 (E_RNA) where: Base-Base interactions energy: -269.572 where: short stacking energy: -128.009 Base-Backbone interact. energy: -0.065 local terms energy: -208.463783 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -31.970 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: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -402.876724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.876724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.876724 (E_RNA) where: Base-Base interactions energy: -228.130 where: short stacking energy: -109.259 Base-Backbone interact. energy: -1.579 local terms energy: -173.167797 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -311.327559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.327559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.327559 (E_RNA) where: Base-Base interactions energy: -152.837 where: short stacking energy: -93.393 Base-Backbone interact. energy: 0.973 local terms energy: -159.463164 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -20.117 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -207.790923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.790923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.790923 (E_RNA) where: Base-Base interactions energy: -53.413 where: short stacking energy: -53.516 Base-Backbone interact. energy: 0.008 local terms energy: -154.385534 where: bonds (distance) C4'-P energy: -41.989 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -35.214 tors. eta vs tors. theta energy: 1.475 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: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -939.053138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.053138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.053138 (E_RNA) where: Base-Base interactions energy: -656.952 where: short stacking energy: -262.233 Base-Backbone interact. energy: -1.936 local terms energy: -280.165083 where: bonds (distance) C4'-P energy: -52.704 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -63.633 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -82.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -905.890600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.890600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.890600 (E_RNA) where: Base-Base interactions energy: -618.287 where: short stacking energy: -269.091 Base-Backbone interact. energy: 0.084 local terms energy: -287.687709 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -83.631 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: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -827.287701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.287701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.287701 (E_RNA) where: Base-Base interactions energy: -572.870 where: short stacking energy: -240.978 Base-Backbone interact. energy: -0.510 local terms energy: -253.907596 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -814.705980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.705980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.705980 (E_RNA) where: Base-Base interactions energy: -551.670 where: short stacking energy: -213.563 Base-Backbone interact. energy: 0.968 local terms energy: -264.003963 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -65.616 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: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -778.486582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.486582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.486582 (E_RNA) where: Base-Base interactions energy: -528.895 where: short stacking energy: -217.549 Base-Backbone interact. energy: -1.253 local terms energy: -248.338797 where: bonds (distance) C4'-P energy: -52.082 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -58.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -633.515117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.515117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.515117 (E_RNA) where: Base-Base interactions energy: -418.259 where: short stacking energy: -190.229 Base-Backbone interact. energy: -0.429 local terms energy: -214.827417 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -465.571714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.571714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.571714 (E_RNA) where: Base-Base interactions energy: -275.947 where: short stacking energy: -123.603 Base-Backbone interact. energy: -0.993 local terms energy: -188.631566 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -26.480 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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -346.686281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.686281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.686281 (E_RNA) where: Base-Base interactions energy: -187.115 where: short stacking energy: -101.165 Base-Backbone interact. energy: -2.238 local terms energy: -157.333018 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -9.929 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -441.473870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.473870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.473870 (E_RNA) where: Base-Base interactions energy: -255.204 where: short stacking energy: -116.480 Base-Backbone interact. energy: -0.279 local terms energy: -185.990084 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -216.847423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.847423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.847423 (E_RNA) where: Base-Base interactions energy: -79.613 where: short stacking energy: -46.282 Base-Backbone interact. energy: 0.883 local terms energy: -138.117953 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: 2.189 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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -948.146493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.146493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.146493 (E_RNA) where: Base-Base interactions energy: -662.717 where: short stacking energy: -277.904 Base-Backbone interact. energy: -0.343 local terms energy: -285.086901 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -53.303 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -83.118 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: 224 Temperature: 0.950000 Total energy: -909.690237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.690237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.690237 (E_RNA) where: Base-Base interactions energy: -613.851 where: short stacking energy: -262.552 Base-Backbone interact. energy: -0.091 local terms energy: -295.748858 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -59.926 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -83.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -836.493948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.493948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.493948 (E_RNA) where: Base-Base interactions energy: -573.875 where: short stacking energy: -227.118 Base-Backbone interact. energy: -0.287 local terms energy: -262.331891 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -68.646 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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -823.416258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.416258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.416258 (E_RNA) where: Base-Base interactions energy: -573.665 where: short stacking energy: -214.392 Base-Backbone interact. energy: 0.177 local terms energy: -249.928651 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -62.085 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -789.496485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.496485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.496485 (E_RNA) where: Base-Base interactions energy: -542.337 where: short stacking energy: -228.215 Base-Backbone interact. energy: -0.657 local terms energy: -246.502554 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -68.368 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: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -632.775208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.775208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.775208 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -195.432 Base-Backbone interact. energy: 0.663 local terms energy: -211.313026 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -451.487857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.487857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.487857 (E_RNA) where: Base-Base interactions energy: -264.847 where: short stacking energy: -113.398 Base-Backbone interact. energy: -3.324 local terms energy: -183.317041 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -368.792784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.792784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.792784 (E_RNA) where: Base-Base interactions energy: -201.908 where: short stacking energy: -126.051 Base-Backbone interact. energy: 3.624 local terms energy: -170.509123 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -31.441 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: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -372.341787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.341787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.341787 (E_RNA) where: Base-Base interactions energy: -215.141 where: short stacking energy: -112.030 Base-Backbone interact. energy: 3.336 local terms energy: -160.536919 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -228.169631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.169631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.169631 (E_RNA) where: Base-Base interactions energy: -82.235 where: short stacking energy: -72.788 Base-Backbone interact. energy: 2.477 local terms energy: -148.411618 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -42.684 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: 9.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -950.078479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.078479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.078479 (E_RNA) where: Base-Base interactions energy: -650.058 where: short stacking energy: -270.119 Base-Backbone interact. energy: -1.490 local terms energy: -298.530855 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -63.719 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -84.293 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: 225 Temperature: 0.950000 Total energy: -911.063652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.063652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.063652 (E_RNA) where: Base-Base interactions energy: -635.596 where: short stacking energy: -255.815 Base-Backbone interact. energy: 0.654 local terms energy: -276.121638 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -75.792 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -830.329665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.329665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.329665 (E_RNA) where: Base-Base interactions energy: -577.691 where: short stacking energy: -236.387 Base-Backbone interact. energy: -0.241 local terms energy: -252.397277 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -57.621 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -822.996947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.996947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.996947 (E_RNA) where: Base-Base interactions energy: -563.666 where: short stacking energy: -233.806 Base-Backbone interact. energy: 0.798 local terms energy: -260.128685 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -67.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -791.271626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.271626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.271626 (E_RNA) where: Base-Base interactions energy: -536.988 where: short stacking energy: -222.639 Base-Backbone interact. energy: 0.031 local terms energy: -254.314605 where: bonds (distance) C4'-P energy: -52.998 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -71.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -604.328977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.328977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.328977 (E_RNA) where: Base-Base interactions energy: -385.845 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.750 local terms energy: -217.733186 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -476.936395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.936395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.936395 (E_RNA) where: Base-Base interactions energy: -277.271 where: short stacking energy: -134.626 Base-Backbone interact. energy: -0.455 local terms energy: -199.211131 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -29.860 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: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -357.031378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.031378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.031378 (E_RNA) where: Base-Base interactions energy: -187.125 where: short stacking energy: -112.754 Base-Backbone interact. energy: 1.394 local terms energy: -171.300756 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -14.114 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: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -340.180162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.180162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.180162 (E_RNA) where: Base-Base interactions energy: -172.501 where: short stacking energy: -109.543 Base-Backbone interact. energy: 0.159 local terms energy: -167.837609 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -211.135819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.135819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.135819 (E_RNA) where: Base-Base interactions energy: -59.031 where: short stacking energy: -44.314 Base-Backbone interact. energy: -0.657 local terms energy: -151.447013 where: bonds (distance) C4'-P energy: -44.418 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -30.405 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: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -960.380921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.380921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.380921 (E_RNA) where: Base-Base interactions energy: -664.966 where: short stacking energy: -279.987 Base-Backbone interact. energy: -0.650 local terms energy: -294.764792 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -87.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -896.102051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.102051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.102051 (E_RNA) where: Base-Base interactions energy: -620.807 where: short stacking energy: -249.667 Base-Backbone interact. energy: -0.834 local terms energy: -274.461511 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -77.004 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -841.066699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.066699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.066699 (E_RNA) where: Base-Base interactions energy: -587.937 where: short stacking energy: -239.344 Base-Backbone interact. energy: -1.889 local terms energy: -251.239856 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -50.255 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -65.535 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: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -826.116445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.116445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.116445 (E_RNA) where: Base-Base interactions energy: -579.149 where: short stacking energy: -225.286 Base-Backbone interact. energy: -1.750 local terms energy: -245.217677 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -61.492 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: 226 Temperature: 1.100000 Total energy: -806.151781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.151781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.151781 (E_RNA) where: Base-Base interactions energy: -557.851 where: short stacking energy: -223.693 Base-Backbone interact. energy: 0.091 local terms energy: -248.392251 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -74.648 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -614.296862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.296862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.296862 (E_RNA) where: Base-Base interactions energy: -397.590 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.514 local terms energy: -216.192374 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -492.023166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.023166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.023166 (E_RNA) where: Base-Base interactions energy: -293.106 where: short stacking energy: -143.270 Base-Backbone interact. energy: -1.382 local terms energy: -197.534198 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -54.028 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -335.552365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.552365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.552365 (E_RNA) where: Base-Base interactions energy: -177.375 where: short stacking energy: -88.291 Base-Backbone interact. energy: 1.131 local terms energy: -159.308373 where: bonds (distance) C4'-P energy: -51.694 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: 7.842 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: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -308.320517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.320517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.320517 (E_RNA) where: Base-Base interactions energy: -154.518 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.976 local terms energy: -152.826824 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: 0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -216.026770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.026770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.026770 (E_RNA) where: Base-Base interactions energy: -70.787 where: short stacking energy: -61.370 Base-Backbone interact. energy: 1.631 local terms energy: -146.870420 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: 1.549 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -955.109241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.109241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.109241 (E_RNA) where: Base-Base interactions energy: -658.702 where: short stacking energy: -274.870 Base-Backbone interact. energy: -0.197 local terms energy: -296.210073 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -78.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -877.016859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.016859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.016859 (E_RNA) where: Base-Base interactions energy: -605.653 where: short stacking energy: -236.450 Base-Backbone interact. energy: -0.512 local terms energy: -270.852094 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -52.142 flat angles C4'-P-C4' energy: -59.467 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -71.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -915.626237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.626237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.626237 (E_RNA) where: Base-Base interactions energy: -642.640 where: short stacking energy: -276.869 Base-Backbone interact. energy: -0.391 local terms energy: -272.595765 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -41.281 tors. eta vs tors. theta energy: -81.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -853.642170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.642170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.642170 (E_RNA) where: Base-Base interactions energy: -608.985 where: short stacking energy: -248.689 Base-Backbone interact. energy: -0.586 local terms energy: -244.070554 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -799.077038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.077038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.077038 (E_RNA) where: Base-Base interactions energy: -548.347 where: short stacking energy: -212.596 Base-Backbone interact. energy: 0.529 local terms energy: -251.259043 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -28.187 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: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -614.755412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.755412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.755412 (E_RNA) where: Base-Base interactions energy: -410.392 where: short stacking energy: -174.821 Base-Backbone interact. energy: -1.349 local terms energy: -203.014829 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -37.403 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -496.577824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.577824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.577824 (E_RNA) where: Base-Base interactions energy: -295.769 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.530 local terms energy: -200.278806 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -333.575635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.575635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.575635 (E_RNA) where: Base-Base interactions energy: -181.969 where: short stacking energy: -95.395 Base-Backbone interact. energy: -0.844 local terms energy: -150.762002 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -335.545187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.545187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.545187 (E_RNA) where: Base-Base interactions energy: -176.234 where: short stacking energy: -93.371 Base-Backbone interact. energy: -0.216 local terms energy: -159.094908 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -50.391 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -216.100784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.100784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.100784 (E_RNA) where: Base-Base interactions energy: -67.243 where: short stacking energy: -58.940 Base-Backbone interact. energy: 0.360 local terms energy: -149.217761 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: 4.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -952.331408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.331408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.331408 (E_RNA) where: Base-Base interactions energy: -669.081 where: short stacking energy: -269.222 Base-Backbone interact. energy: -0.302 local terms energy: -282.947758 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -62.885 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -85.548 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -867.368538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.368538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.368538 (E_RNA) where: Base-Base interactions energy: -598.710 where: short stacking energy: -253.562 Base-Backbone interact. energy: -0.734 local terms energy: -267.924770 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -59.755 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -78.417 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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -898.474531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.474531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.474531 (E_RNA) where: Base-Base interactions energy: -616.609 where: short stacking energy: -253.895 Base-Backbone interact. energy: -0.835 local terms energy: -281.030386 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -89.062 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -861.331265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.331265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.331265 (E_RNA) where: Base-Base interactions energy: -611.927 where: short stacking energy: -249.925 Base-Backbone interact. energy: -0.886 local terms energy: -248.519034 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -75.022 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: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -780.776712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.776712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.776712 (E_RNA) where: Base-Base interactions energy: -532.879 where: short stacking energy: -221.278 Base-Backbone interact. energy: -1.269 local terms energy: -246.628770 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -58.542 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: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -614.461358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.461358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.461358 (E_RNA) where: Base-Base interactions energy: -391.390 where: short stacking energy: -177.088 Base-Backbone interact. energy: 0.383 local terms energy: -223.454242 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -56.724 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.688 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -503.660003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.660003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.660003 (E_RNA) where: Base-Base interactions energy: -306.564 where: short stacking energy: -148.991 Base-Backbone interact. energy: -1.090 local terms energy: -196.005885 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -59.673 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -326.178963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.178963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.178963 (E_RNA) where: Base-Base interactions energy: -161.497 where: short stacking energy: -100.635 Base-Backbone interact. energy: 5.996 local terms energy: -170.677955 where: bonds (distance) C4'-P energy: -45.686 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -32.652 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: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -349.384266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.384266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.384266 (E_RNA) where: Base-Base interactions energy: -183.958 where: short stacking energy: -98.956 Base-Backbone interact. energy: -0.376 local terms energy: -165.050590 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -230.851232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.851232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.851232 (E_RNA) where: Base-Base interactions energy: -74.273 where: short stacking energy: -73.844 Base-Backbone interact. energy: -0.023 local terms energy: -156.555106 where: bonds (distance) C4'-P energy: -51.826 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -956.237860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.237860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.237860 (E_RNA) where: Base-Base interactions energy: -653.330 where: short stacking energy: -265.446 Base-Backbone interact. energy: -0.363 local terms energy: -302.545466 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -65.209 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -85.472 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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -876.109923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.109923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.109923 (E_RNA) where: Base-Base interactions energy: -593.960 where: short stacking energy: -254.139 Base-Backbone interact. energy: -1.125 local terms energy: -281.025256 where: bonds (distance) C4'-P energy: -52.574 bonds (distance) P-C4' energy: -48.389 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -40.109 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: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -891.399642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.399642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.399642 (E_RNA) where: Base-Base interactions energy: -612.997 where: short stacking energy: -263.531 Base-Backbone interact. energy: -0.805 local terms energy: -277.597416 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -81.954 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: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -876.819449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.819449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.819449 (E_RNA) where: Base-Base interactions energy: -629.729 where: short stacking energy: -264.355 Base-Backbone interact. energy: -0.056 local terms energy: -247.034504 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -30.818 tors. eta vs tors. theta energy: -77.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -803.650706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.650706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.650706 (E_RNA) where: Base-Base interactions energy: -538.958 where: short stacking energy: -231.692 Base-Backbone interact. energy: -1.295 local terms energy: -263.397662 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -31.909 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: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -609.480071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.480071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.480071 (E_RNA) where: Base-Base interactions energy: -405.185 where: short stacking energy: -186.795 Base-Backbone interact. energy: 0.353 local terms energy: -204.647903 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -500.751958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.751958 (E_RNA) where: Base-Base interactions energy: -317.213 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.606 local terms energy: -182.933090 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -34.197 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -358.646183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.646183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.646183 (E_RNA) where: Base-Base interactions energy: -201.004 where: short stacking energy: -92.851 Base-Backbone interact. energy: -0.970 local terms energy: -156.671686 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -15.735 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: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -310.162203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.162203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.162203 (E_RNA) where: Base-Base interactions energy: -156.490 where: short stacking energy: -81.247 Base-Backbone interact. energy: 1.016 local terms energy: -154.688234 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: 2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -230.548270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.548270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.548270 (E_RNA) where: Base-Base interactions energy: -67.560 where: short stacking energy: -65.748 Base-Backbone interact. energy: 2.414 local terms energy: -165.402097 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -3.021 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -895.430049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.430049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.430049 (E_RNA) where: Base-Base interactions energy: -620.046 where: short stacking energy: -249.861 Base-Backbone interact. energy: -0.827 local terms energy: -274.557478 where: bonds (distance) C4'-P energy: -54.887 bonds (distance) P-C4' energy: -59.527 flat angles C4'-P-C4' energy: -51.779 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -69.220 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -941.845143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.845143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.845143 (E_RNA) where: Base-Base interactions energy: -654.883 where: short stacking energy: -267.577 Base-Backbone interact. energy: -1.228 local terms energy: -285.734253 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -80.696 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -893.561873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.561873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.561873 (E_RNA) where: Base-Base interactions energy: -607.036 where: short stacking energy: -259.689 Base-Backbone interact. energy: -0.188 local terms energy: -286.337971 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -63.166 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -84.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -860.294166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.294166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.294166 (E_RNA) where: Base-Base interactions energy: -594.329 where: short stacking energy: -254.562 Base-Backbone interact. energy: -0.142 local terms energy: -265.822490 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -59.993 flat angles P-C4'-P energy: -42.245 tors. eta vs tors. theta energy: -65.335 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -809.117232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.117232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.117232 (E_RNA) where: Base-Base interactions energy: -565.307 where: short stacking energy: -241.836 Base-Backbone interact. energy: -0.565 local terms energy: -243.245582 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -52.432 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -78.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -621.745909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.745909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.745909 (E_RNA) where: Base-Base interactions energy: -402.563 where: short stacking energy: -172.182 Base-Backbone interact. energy: 0.914 local terms energy: -220.096500 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -511.215004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.215004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.215004 (E_RNA) where: Base-Base interactions energy: -320.578 where: short stacking energy: -152.965 Base-Backbone interact. energy: -0.649 local terms energy: -189.988211 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -48.450 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -419.267827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.267827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.267827 (E_RNA) where: Base-Base interactions energy: -225.449 where: short stacking energy: -94.460 Base-Backbone interact. energy: -1.297 local terms energy: -192.521781 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -47.233 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -340.543584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.543584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.543584 (E_RNA) where: Base-Base interactions energy: -188.955 where: short stacking energy: -99.111 Base-Backbone interact. energy: 3.523 local terms energy: -155.111620 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -11.385 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: 230 Temperature: 1.350000 Total energy: -208.383274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.383274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.383274 (E_RNA) where: Base-Base interactions energy: -74.739 where: short stacking energy: -60.877 Base-Backbone interact. energy: 0.320 local terms energy: -133.964422 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -42.798 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: 11.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -893.733250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.733250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.733250 (E_RNA) where: Base-Base interactions energy: -617.956 where: short stacking energy: -252.589 Base-Backbone interact. energy: 1.740 local terms energy: -277.518103 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -55.395 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -77.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -939.687951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.687951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.687951 (E_RNA) where: Base-Base interactions energy: -661.737 where: short stacking energy: -249.831 Base-Backbone interact. energy: -0.897 local terms energy: -277.054244 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -57.383 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -78.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -883.259229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.259229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.259229 (E_RNA) where: Base-Base interactions energy: -600.497 where: short stacking energy: -248.961 Base-Backbone interact. energy: -0.236 local terms energy: -282.525636 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -58.645 flat angles C4'-P-C4' energy: -54.868 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -82.274 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: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -811.528454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.528454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.528454 (E_RNA) where: Base-Base interactions energy: -551.958 where: short stacking energy: -233.028 Base-Backbone interact. energy: -0.497 local terms energy: -259.073958 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -68.477 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -839.492452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.492452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.492452 (E_RNA) where: Base-Base interactions energy: -589.743 where: short stacking energy: -231.392 Base-Backbone interact. energy: -1.245 local terms energy: -248.504208 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -595.573391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573391 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -177.918 Base-Backbone interact. energy: 1.513 local terms energy: -200.775431 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -528.581990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.581990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.581990 (E_RNA) where: Base-Base interactions energy: -337.820 where: short stacking energy: -148.135 Base-Backbone interact. energy: 1.755 local terms energy: -192.517545 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -38.359 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -27.370 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: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -344.528389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.528389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.528389 (E_RNA) where: Base-Base interactions energy: -180.510 where: short stacking energy: -90.333 Base-Backbone interact. energy: 0.420 local terms energy: -164.438763 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -47.456 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -349.332512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.332512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.332512 (E_RNA) where: Base-Base interactions energy: -182.119 where: short stacking energy: -97.046 Base-Backbone interact. energy: -1.208 local terms energy: -166.006073 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -25.313 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -237.453410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.453410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.453410 (E_RNA) where: Base-Base interactions energy: -88.694 where: short stacking energy: -82.955 Base-Backbone interact. energy: 1.923 local terms energy: -150.682569 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: 1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -940.080759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.080759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.080759 (E_RNA) where: Base-Base interactions energy: -662.814 where: short stacking energy: -257.429 Base-Backbone interact. energy: -1.264 local terms energy: -276.002411 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -79.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -875.105289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.105289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.105289 (E_RNA) where: Base-Base interactions energy: -611.118 where: short stacking energy: -255.589 Base-Backbone interact. energy: -0.904 local terms energy: -263.082633 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -73.387 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: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -877.512145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.512145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.512145 (E_RNA) where: Base-Base interactions energy: -604.365 where: short stacking energy: -244.825 Base-Backbone interact. energy: 2.652 local terms energy: -275.799679 where: bonds (distance) C4'-P energy: -57.796 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -75.562 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: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -832.671605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.671605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.671605 (E_RNA) where: Base-Base interactions energy: -572.853 where: short stacking energy: -246.490 Base-Backbone interact. energy: -1.729 local terms energy: -258.089283 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -55.121 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -78.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -850.562291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.562291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.562291 (E_RNA) where: Base-Base interactions energy: -603.193 where: short stacking energy: -248.396 Base-Backbone interact. energy: -1.289 local terms energy: -246.080292 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -32.600 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: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -609.082659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.082659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.082659 (E_RNA) where: Base-Base interactions energy: -396.409 where: short stacking energy: -176.133 Base-Backbone interact. energy: 0.706 local terms energy: -213.379620 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -24.057 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: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -531.343411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.343411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.343411 (E_RNA) where: Base-Base interactions energy: -326.954 where: short stacking energy: -138.179 Base-Backbone interact. energy: -1.771 local terms energy: -202.618659 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -329.241516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.241516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.241516 (E_RNA) where: Base-Base interactions energy: -187.603 where: short stacking energy: -110.287 Base-Backbone interact. energy: 1.800 local terms energy: -143.438503 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -341.117367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.117367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.117367 (E_RNA) where: Base-Base interactions energy: -179.482 where: short stacking energy: -75.183 Base-Backbone interact. energy: -2.035 local terms energy: -159.600416 where: bonds (distance) C4'-P energy: -39.617 bonds (distance) P-C4' energy: -53.015 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: 3.146 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: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -220.038561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.038561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.038561 (E_RNA) where: Base-Base interactions energy: -99.735 where: short stacking energy: -59.804 Base-Backbone interact. energy: -1.209 local terms energy: -119.095034 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: 13.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -947.034876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.034876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.034876 (E_RNA) where: Base-Base interactions energy: -660.134 where: short stacking energy: -264.954 Base-Backbone interact. energy: -0.481 local terms energy: -286.420136 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -83.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -880.837214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.837214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.837214 (E_RNA) where: Base-Base interactions energy: -606.214 where: short stacking energy: -250.765 Base-Backbone interact. energy: -0.127 local terms energy: -274.495492 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -75.663 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: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -850.638478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.638478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.638478 (E_RNA) where: Base-Base interactions energy: -595.769 where: short stacking energy: -232.289 Base-Backbone interact. energy: -0.834 local terms energy: -254.035261 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -63.986 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: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -882.609307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.609307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.609307 (E_RNA) where: Base-Base interactions energy: -623.123 where: short stacking energy: -259.912 Base-Backbone interact. energy: -0.364 local terms energy: -259.122230 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -75.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -786.721111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.721111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.721111 (E_RNA) where: Base-Base interactions energy: -551.754 where: short stacking energy: -225.690 Base-Backbone interact. energy: -0.035 local terms energy: -234.931709 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -45.556 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -628.295006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.295006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.295006 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -179.727 Base-Backbone interact. energy: -0.844 local terms energy: -230.875275 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -33.610 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: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -481.429005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.429005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.429005 (E_RNA) where: Base-Base interactions energy: -274.682 where: short stacking energy: -140.222 Base-Backbone interact. energy: -1.549 local terms energy: -205.198196 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -346.531360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.531360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.531360 (E_RNA) where: Base-Base interactions energy: -166.421 where: short stacking energy: -96.444 Base-Backbone interact. energy: -2.129 local terms energy: -177.981352 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -325.219447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.219447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.219447 (E_RNA) where: Base-Base interactions energy: -177.503 where: short stacking energy: -102.481 Base-Backbone interact. energy: -1.045 local terms energy: -146.671027 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -256.894178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.894178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.894178 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -68.360 Base-Backbone interact. energy: -0.282 local terms energy: -153.576639 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: 0.063 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -939.453101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.453101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.453101 (E_RNA) where: Base-Base interactions energy: -648.243 where: short stacking energy: -267.041 Base-Backbone interact. energy: -0.934 local terms energy: -290.275814 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -62.691 flat angles P-C4'-P energy: -42.869 tors. eta vs tors. theta energy: -76.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -892.201463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.201463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.201463 (E_RNA) where: Base-Base interactions energy: -617.151 where: short stacking energy: -265.176 Base-Backbone interact. energy: -0.285 local terms energy: -274.765552 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -81.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -895.962600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.962600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.962600 (E_RNA) where: Base-Base interactions energy: -623.294 where: short stacking energy: -254.430 Base-Backbone interact. energy: -1.265 local terms energy: -271.403470 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -61.473 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -72.626 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: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -823.998766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.998766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.998766 (E_RNA) where: Base-Base interactions energy: -593.205 where: short stacking energy: -243.351 Base-Backbone interact. energy: 2.522 local terms energy: -233.316502 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -833.105294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.105294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.105294 (E_RNA) where: Base-Base interactions energy: -581.127 where: short stacking energy: -246.711 Base-Backbone interact. energy: -0.134 local terms energy: -251.843606 where: bonds (distance) C4'-P energy: -39.624 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -660.217902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.217902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.217902 (E_RNA) where: Base-Base interactions energy: -430.108 where: short stacking energy: -195.031 Base-Backbone interact. energy: 0.409 local terms energy: -230.518673 where: bonds (distance) C4'-P energy: -58.572 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.550 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -503.697153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.697153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.697153 (E_RNA) where: Base-Base interactions energy: -307.254 where: short stacking energy: -146.277 Base-Backbone interact. energy: -1.218 local terms energy: -195.225258 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -27.725 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: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -330.888058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.888058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.888058 (E_RNA) where: Base-Base interactions energy: -157.837 where: short stacking energy: -92.401 Base-Backbone interact. energy: -3.444 local terms energy: -169.607458 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -321.795083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.795083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.795083 (E_RNA) where: Base-Base interactions energy: -154.929 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.466 local terms energy: -166.399997 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -19.608 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: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -269.440448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.440448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.440448 (E_RNA) where: Base-Base interactions energy: -110.677 where: short stacking energy: -79.699 Base-Backbone interact. energy: -1.879 local terms energy: -156.884444 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -32.156 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -943.334805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.334805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.334805 (E_RNA) where: Base-Base interactions energy: -654.624 where: short stacking energy: -259.706 Base-Backbone interact. energy: 0.404 local terms energy: -289.114457 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -52.973 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -82.392 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: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -933.149485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.149485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.149485 (E_RNA) where: Base-Base interactions energy: -658.783 where: short stacking energy: -266.634 Base-Backbone interact. energy: -1.228 local terms energy: -273.137898 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -73.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -885.745831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.745831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.745831 (E_RNA) where: Base-Base interactions energy: -611.219 where: short stacking energy: -255.721 Base-Backbone interact. energy: -0.814 local terms energy: -273.712727 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -82.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -827.286307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.286307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.286307 (E_RNA) where: Base-Base interactions energy: -565.248 where: short stacking energy: -235.728 Base-Backbone interact. energy: 0.580 local terms energy: -262.618062 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -816.593410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.593410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.593410 (E_RNA) where: Base-Base interactions energy: -548.135 where: short stacking energy: -240.594 Base-Backbone interact. energy: 0.009 local terms energy: -268.467508 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -76.315 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: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -662.812837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.812837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.812837 (E_RNA) where: Base-Base interactions energy: -437.833 where: short stacking energy: -205.139 Base-Backbone interact. energy: -1.645 local terms energy: -223.334618 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -60.365 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -474.543036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.543036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.543036 (E_RNA) where: Base-Base interactions energy: -275.877 where: short stacking energy: -108.623 Base-Backbone interact. energy: 0.076 local terms energy: -198.741445 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -54.066 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -359.294186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.294186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.294186 (E_RNA) where: Base-Base interactions energy: -197.018 where: short stacking energy: -100.792 Base-Backbone interact. energy: 0.620 local terms energy: -162.896318 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -15.417 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: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -322.947308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.947308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.947308 (E_RNA) where: Base-Base interactions energy: -151.929 where: short stacking energy: -95.147 Base-Backbone interact. energy: -0.369 local terms energy: -170.649165 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -246.458143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.458143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.458143 (E_RNA) where: Base-Base interactions energy: -106.459 where: short stacking energy: -70.761 Base-Backbone interact. energy: -1.945 local terms energy: -138.054268 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -19.490 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -931.440363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.440363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.440363 (E_RNA) where: Base-Base interactions energy: -647.688 where: short stacking energy: -273.600 Base-Backbone interact. energy: -0.623 local terms energy: -283.128745 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -83.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -923.639487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.639487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.639487 (E_RNA) where: Base-Base interactions energy: -638.481 where: short stacking energy: -251.818 Base-Backbone interact. energy: -0.828 local terms energy: -284.329699 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -46.611 tors. eta vs tors. theta energy: -80.937 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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -887.132657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.132657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.132657 (E_RNA) where: Base-Base interactions energy: -609.081 where: short stacking energy: -253.133 Base-Backbone interact. energy: -1.245 local terms energy: -276.807062 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -78.790 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: 236 Temperature: 1.050000 Total energy: -816.135076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.135076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.135076 (E_RNA) where: Base-Base interactions energy: -553.913 where: short stacking energy: -237.297 Base-Backbone interact. energy: -1.483 local terms energy: -260.739474 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -54.370 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -71.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -801.105277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.105277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.105277 (E_RNA) where: Base-Base interactions energy: -545.252 where: short stacking energy: -213.856 Base-Backbone interact. energy: -3.720 local terms energy: -252.133221 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -70.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -687.709282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.709282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.709282 (E_RNA) where: Base-Base interactions energy: -449.959 where: short stacking energy: -205.586 Base-Backbone interact. energy: -0.628 local terms energy: -237.122111 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -58.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -390.185483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.185483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.185483 (E_RNA) where: Base-Base interactions energy: -211.345 where: short stacking energy: -113.035 Base-Backbone interact. energy: 2.218 local terms energy: -181.058379 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -22.350 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -425.146765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.146765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.146765 (E_RNA) where: Base-Base interactions energy: -245.814 where: short stacking energy: -114.674 Base-Backbone interact. energy: -0.291 local terms energy: -179.041352 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -26.295 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: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -325.765905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.765905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.765905 (E_RNA) where: Base-Base interactions energy: -171.533 where: short stacking energy: -93.402 Base-Backbone interact. energy: 2.429 local terms energy: -156.661994 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -48.699 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -7.899 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -225.282014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.282014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.282014 (E_RNA) where: Base-Base interactions energy: -82.307 where: short stacking energy: -56.502 Base-Backbone interact. energy: -1.019 local terms energy: -141.956513 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: 10.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -939.931524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.931524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.931524 (E_RNA) where: Base-Base interactions energy: -662.415 where: short stacking energy: -254.135 Base-Backbone interact. energy: -1.499 local terms energy: -276.017069 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -81.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -929.875748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.875748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.875748 (E_RNA) where: Base-Base interactions energy: -644.492 where: short stacking energy: -261.179 Base-Backbone interact. energy: -0.770 local terms energy: -284.612965 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -79.046 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: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -883.890653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.890653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.890653 (E_RNA) where: Base-Base interactions energy: -604.797 where: short stacking energy: -265.747 Base-Backbone interact. energy: 0.965 local terms energy: -280.059180 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -86.429 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: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -833.935323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.935323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.935323 (E_RNA) where: Base-Base interactions energy: -552.438 where: short stacking energy: -239.567 Base-Backbone interact. energy: -1.607 local terms energy: -279.890602 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -80.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -799.062784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.062784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.062784 (E_RNA) where: Base-Base interactions energy: -549.482 where: short stacking energy: -215.950 Base-Backbone interact. energy: -1.426 local terms energy: -248.154821 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -63.263 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: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -661.376811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.376811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.376811 (E_RNA) where: Base-Base interactions energy: -424.023 where: short stacking energy: -187.924 Base-Backbone interact. energy: 0.763 local terms energy: -238.116581 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -53.685 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -60.513 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: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -411.671438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.671438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.671438 (E_RNA) where: Base-Base interactions energy: -240.191 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.714 local terms energy: -170.766177 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -414.917164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.917164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.917164 (E_RNA) where: Base-Base interactions energy: -240.670 where: short stacking energy: -110.740 Base-Backbone interact. energy: 0.321 local terms energy: -174.568037 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -287.338170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.338170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.338170 (E_RNA) where: Base-Base interactions energy: -143.305 where: short stacking energy: -83.933 Base-Backbone interact. energy: 0.757 local terms energy: -144.789997 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -28.354 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -240.464589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.464589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.464589 (E_RNA) where: Base-Base interactions energy: -100.834 where: short stacking energy: -91.149 Base-Backbone interact. energy: 0.123 local terms energy: -139.753397 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: 2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -942.143208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.143208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.143208 (E_RNA) where: Base-Base interactions energy: -656.452 where: short stacking energy: -271.212 Base-Backbone interact. energy: -0.487 local terms energy: -285.204544 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -86.201 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -926.957617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.957617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.957617 (E_RNA) where: Base-Base interactions energy: -649.310 where: short stacking energy: -271.945 Base-Backbone interact. energy: -1.635 local terms energy: -276.012419 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -40.833 tors. eta vs tors. theta energy: -80.615 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: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -882.599495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.599495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.599495 (E_RNA) where: Base-Base interactions energy: -608.334 where: short stacking energy: -252.376 Base-Backbone interact. energy: -0.334 local terms energy: -273.930982 where: bonds (distance) C4'-P energy: -57.085 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -80.248 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: 238 Temperature: 1.050000 Total energy: -831.329285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.329285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.329285 (E_RNA) where: Base-Base interactions energy: -578.078 where: short stacking energy: -222.691 Base-Backbone interact. energy: -1.592 local terms energy: -251.659040 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -69.978 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: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -784.210173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.210173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.210173 (E_RNA) where: Base-Base interactions energy: -538.163 where: short stacking energy: -233.669 Base-Backbone interact. energy: 0.780 local terms energy: -246.827247 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -644.070657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.070657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.070657 (E_RNA) where: Base-Base interactions energy: -412.049 where: short stacking energy: -181.993 Base-Backbone interact. energy: -0.706 local terms energy: -231.315642 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -55.177 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: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -443.647310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.647310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.647310 (E_RNA) where: Base-Base interactions energy: -268.396 where: short stacking energy: -117.443 Base-Backbone interact. energy: 2.757 local terms energy: -178.007922 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -383.466505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.466505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.466505 (E_RNA) where: Base-Base interactions energy: -206.964 where: short stacking energy: -106.771 Base-Backbone interact. energy: -1.424 local terms energy: -175.078783 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -10.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -348.202844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.202844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.202844 (E_RNA) where: Base-Base interactions energy: -181.621 where: short stacking energy: -98.293 Base-Backbone interact. energy: 0.554 local terms energy: -167.135699 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -11.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -232.633500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.633500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.633500 (E_RNA) where: Base-Base interactions energy: -81.670 where: short stacking energy: -67.342 Base-Backbone interact. energy: -1.313 local terms energy: -149.650182 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -940.643296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.643296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.643296 (E_RNA) where: Base-Base interactions energy: -650.006 where: short stacking energy: -266.428 Base-Backbone interact. energy: -0.515 local terms energy: -290.122406 where: bonds (distance) C4'-P energy: -56.770 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -87.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -928.633683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.633683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.633683 (E_RNA) where: Base-Base interactions energy: -643.620 where: short stacking energy: -253.024 Base-Backbone interact. energy: -0.467 local terms energy: -284.546763 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -45.962 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -848.793561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.793561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.793561 (E_RNA) where: Base-Base interactions energy: -584.139 where: short stacking energy: -241.026 Base-Backbone interact. energy: -0.542 local terms energy: -264.112106 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -53.868 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -73.299 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: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -794.629014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.629014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.629014 (E_RNA) where: Base-Base interactions energy: -557.118 where: short stacking energy: -233.718 Base-Backbone interact. energy: 0.249 local terms energy: -237.760435 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -51.650 flat angles C4'-P-C4' energy: -52.414 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -62.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -814.143454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.143454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.143454 (E_RNA) where: Base-Base interactions energy: -563.288 where: short stacking energy: -205.427 Base-Backbone interact. energy: -1.130 local terms energy: -249.726097 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -57.433 flat angles C4'-P-C4' energy: -58.510 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -642.780769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.780769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.780769 (E_RNA) where: Base-Base interactions energy: -415.876 where: short stacking energy: -163.579 Base-Backbone interact. energy: 0.289 local terms energy: -227.193837 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -417.537370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.537370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.537370 (E_RNA) where: Base-Base interactions energy: -220.962 where: short stacking energy: -116.650 Base-Backbone interact. energy: -1.139 local terms energy: -195.437002 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -27.108 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: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -392.047910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.047910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.047910 (E_RNA) where: Base-Base interactions energy: -209.297 where: short stacking energy: -99.516 Base-Backbone interact. energy: -1.165 local terms energy: -181.585176 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -350.854419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.854419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.854419 (E_RNA) where: Base-Base interactions energy: -195.414 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.907 local terms energy: -154.533692 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -212.229740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.229740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.229740 (E_RNA) where: Base-Base interactions energy: -70.720 where: short stacking energy: -63.191 Base-Backbone interact. energy: 0.521 local terms energy: -142.030843 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: 7.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -960.518198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.518198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.518198 (E_RNA) where: Base-Base interactions energy: -677.523 where: short stacking energy: -286.181 Base-Backbone interact. energy: -1.021 local terms energy: -281.974265 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -87.330 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: 240 Temperature: 0.950000 Total energy: -930.439713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.439713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.439713 (E_RNA) where: Base-Base interactions energy: -641.881 where: short stacking energy: -264.530 Base-Backbone interact. energy: -0.968 local terms energy: -287.591174 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -44.265 tors. eta vs tors. theta energy: -86.038 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: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -841.518302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.518302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.518302 (E_RNA) where: Base-Base interactions energy: -579.285 where: short stacking energy: -241.459 Base-Backbone interact. energy: -1.940 local terms energy: -260.293550 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -78.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -820.381938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.381938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.381938 (E_RNA) where: Base-Base interactions energy: -550.025 where: short stacking energy: -229.478 Base-Backbone interact. energy: 0.662 local terms energy: -271.019006 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -807.386846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.386846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.386846 (E_RNA) where: Base-Base interactions energy: -553.814 where: short stacking energy: -232.661 Base-Backbone interact. energy: -0.644 local terms energy: -252.929416 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -67.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -643.150123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.150123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.150123 (E_RNA) where: Base-Base interactions energy: -415.132 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.721 local terms energy: -227.297784 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -501.393916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.393916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.393916 (E_RNA) where: Base-Base interactions energy: -307.432 where: short stacking energy: -129.611 Base-Backbone interact. energy: -1.565 local terms energy: -192.395954 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -399.979253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.979253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.979253 (E_RNA) where: Base-Base interactions energy: -218.277 where: short stacking energy: -121.885 Base-Backbone interact. energy: 4.194 local terms energy: -185.895927 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -13.670 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: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -348.022475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.022475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.022475 (E_RNA) where: Base-Base interactions energy: -184.794 where: short stacking energy: -106.870 Base-Backbone interact. energy: -0.522 local terms energy: -162.707305 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -19.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -216.152745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.152745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.152745 (E_RNA) where: Base-Base interactions energy: -83.385 where: short stacking energy: -53.735 Base-Backbone interact. energy: -2.466 local terms energy: -130.301154 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: 9.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -960.109975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.109975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.109975 (E_RNA) where: Base-Base interactions energy: -663.933 where: short stacking energy: -274.405 Base-Backbone interact. energy: -1.365 local terms energy: -294.811252 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -85.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -930.545658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.545658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.545658 (E_RNA) where: Base-Base interactions energy: -648.911 where: short stacking energy: -271.918 Base-Backbone interact. energy: -0.186 local terms energy: -281.447933 where: bonds (distance) C4'-P energy: -50.173 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -61.589 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -82.322 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: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -862.640447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.640447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.640447 (E_RNA) where: Base-Base interactions energy: -588.227 where: short stacking energy: -248.337 Base-Backbone interact. energy: -0.592 local terms energy: -273.821242 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -60.526 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -80.179 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: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -800.977663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.977663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.977663 (E_RNA) where: Base-Base interactions energy: -555.784 where: short stacking energy: -226.806 Base-Backbone interact. energy: -0.969 local terms energy: -244.224062 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -64.830 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: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -793.567982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.567982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.567982 (E_RNA) where: Base-Base interactions energy: -532.614 where: short stacking energy: -228.942 Base-Backbone interact. energy: -0.983 local terms energy: -259.970522 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -51.427 flat angles P-C4'-P energy: -38.010 tors. eta vs tors. theta energy: -71.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -650.165512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.165512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.165512 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -187.339 Base-Backbone interact. energy: -0.720 local terms energy: -231.295983 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -54.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -511.303165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.303165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.303165 (E_RNA) where: Base-Base interactions energy: -302.319 where: short stacking energy: -131.099 Base-Backbone interact. energy: -1.003 local terms energy: -207.981299 where: bonds (distance) C4'-P energy: -51.976 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -17.450 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: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -425.875779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.875779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.875779 (E_RNA) where: Base-Base interactions energy: -238.515 where: short stacking energy: -121.087 Base-Backbone interact. energy: -1.681 local terms energy: -185.680330 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -30.998 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -350.243640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.243640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.243640 (E_RNA) where: Base-Base interactions energy: -171.817 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.840 local terms energy: -177.586527 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -237.302305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.302305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.302305 (E_RNA) where: Base-Base interactions energy: -88.126 where: short stacking energy: -66.941 Base-Backbone interact. energy: 3.532 local terms energy: -152.708119 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: 2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -949.026263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.026263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.026263 (E_RNA) where: Base-Base interactions energy: -662.992 where: short stacking energy: -281.946 Base-Backbone interact. energy: 0.860 local terms energy: -286.894085 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -84.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -914.214596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.214596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.214596 (E_RNA) where: Base-Base interactions energy: -646.259 where: short stacking energy: -265.634 Base-Backbone interact. energy: 0.554 local terms energy: -268.509820 where: bonds (distance) C4'-P energy: -44.968 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -78.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -848.916623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.916623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.916623 (E_RNA) where: Base-Base interactions energy: -597.260 where: short stacking energy: -236.052 Base-Backbone interact. energy: 2.070 local terms energy: -253.726463 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -70.380 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: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -785.621514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.621514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.621514 (E_RNA) where: Base-Base interactions energy: -544.122 where: short stacking energy: -231.248 Base-Backbone interact. energy: -0.491 local terms energy: -241.007748 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -63.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -789.762144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.762144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.762144 (E_RNA) where: Base-Base interactions energy: -532.009 where: short stacking energy: -239.561 Base-Backbone interact. energy: -1.317 local terms energy: -256.436219 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -78.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -658.893992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.893992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.893992 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -189.461 Base-Backbone interact. energy: 1.031 local terms energy: -230.770226 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -55.083 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -483.868620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.868620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.868620 (E_RNA) where: Base-Base interactions energy: -281.644 where: short stacking energy: -124.913 Base-Backbone interact. energy: 0.352 local terms energy: -202.576559 where: bonds (distance) C4'-P energy: -54.184 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -23.595 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -391.959093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.959093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.959093 (E_RNA) where: Base-Base interactions energy: -231.792 where: short stacking energy: -111.697 Base-Backbone interact. energy: -0.827 local terms energy: -159.340486 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -13.556 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: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -364.630643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.630643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.630643 (E_RNA) where: Base-Base interactions energy: -192.025 where: short stacking energy: -107.567 Base-Backbone interact. energy: -0.480 local terms energy: -172.125591 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -241.324419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.324419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.324419 (E_RNA) where: Base-Base interactions energy: -113.399 where: short stacking energy: -92.020 Base-Backbone interact. energy: 0.413 local terms energy: -128.338803 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -8.101 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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -933.185515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.185515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.185515 (E_RNA) where: Base-Base interactions energy: -658.265 where: short stacking energy: -289.213 Base-Backbone interact. energy: -0.866 local terms energy: -274.054276 where: bonds (distance) C4'-P energy: -50.578 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -58.785 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -88.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -916.636714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.636714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.636714 (E_RNA) where: Base-Base interactions energy: -643.799 where: short stacking energy: -263.876 Base-Backbone interact. energy: -0.570 local terms energy: -272.267450 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -74.881 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: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -856.494156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.494156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.494156 (E_RNA) where: Base-Base interactions energy: -594.888 where: short stacking energy: -246.279 Base-Backbone interact. energy: -1.726 local terms energy: -259.879930 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -76.746 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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -806.361286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.361286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.361286 (E_RNA) where: Base-Base interactions energy: -552.170 where: short stacking energy: -233.315 Base-Backbone interact. energy: -0.869 local terms energy: -253.322418 where: bonds (distance) C4'-P energy: -40.471 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -38.657 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -770.756530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.756530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.756530 (E_RNA) where: Base-Base interactions energy: -534.071 where: short stacking energy: -220.493 Base-Backbone interact. energy: -0.161 local terms energy: -236.524409 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -70.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -659.480302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.480302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.480302 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -182.286 Base-Backbone interact. energy: 4.894 local terms energy: -222.756515 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -50.322 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -46.373 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: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -521.939521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.939521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.939521 (E_RNA) where: Base-Base interactions energy: -323.591 where: short stacking energy: -146.201 Base-Backbone interact. energy: -1.225 local terms energy: -197.123076 where: bonds (distance) C4'-P energy: -59.137 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -25.182 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -381.361831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.361831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.361831 (E_RNA) where: Base-Base interactions energy: -198.735 where: short stacking energy: -102.185 Base-Backbone interact. energy: 0.559 local terms energy: -183.185455 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -333.094497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.094497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.094497 (E_RNA) where: Base-Base interactions energy: -173.654 where: short stacking energy: -94.393 Base-Backbone interact. energy: -1.792 local terms energy: -157.648584 where: bonds (distance) C4'-P energy: -45.787 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -3.078 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: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -236.588963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.588963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.588963 (E_RNA) where: Base-Base interactions energy: -109.418 where: short stacking energy: -87.382 Base-Backbone interact. energy: 0.014 local terms energy: -127.185064 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: 3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -935.842887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.842887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.842887 (E_RNA) where: Base-Base interactions energy: -654.116 where: short stacking energy: -264.604 Base-Backbone interact. energy: -0.230 local terms energy: -281.496795 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -88.368 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: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -916.184035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.184035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.184035 (E_RNA) where: Base-Base interactions energy: -651.080 where: short stacking energy: -285.241 Base-Backbone interact. energy: 0.414 local terms energy: -265.518866 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -75.557 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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -853.686953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.686953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.686953 (E_RNA) where: Base-Base interactions energy: -580.942 where: short stacking energy: -248.633 Base-Backbone interact. energy: -0.697 local terms energy: -272.048209 where: bonds (distance) C4'-P energy: -58.232 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -81.798 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -814.998231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.998231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.998231 (E_RNA) where: Base-Base interactions energy: -572.317 where: short stacking energy: -221.187 Base-Backbone interact. energy: 2.969 local terms energy: -245.650286 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -49.028 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -67.984 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: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -791.877186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.877186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.877186 (E_RNA) where: Base-Base interactions energy: -545.180 where: short stacking energy: -237.813 Base-Backbone interact. energy: 0.249 local terms energy: -246.945964 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -71.879 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: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -659.074990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.074990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.074990 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -184.576 Base-Backbone interact. energy: 2.408 local terms energy: -219.581361 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -519.161635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.161635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.161635 (E_RNA) where: Base-Base interactions energy: -321.804 where: short stacking energy: -136.779 Base-Backbone interact. energy: -2.622 local terms energy: -194.736210 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -51.506 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -27.934 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: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -402.882538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.882538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.882538 (E_RNA) where: Base-Base interactions energy: -233.936 where: short stacking energy: -112.333 Base-Backbone interact. energy: 1.571 local terms energy: -170.517438 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -318.475543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.475543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.475543 (E_RNA) where: Base-Base interactions energy: -170.708 where: short stacking energy: -97.138 Base-Backbone interact. energy: 0.883 local terms energy: -148.650501 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -2.397 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: 244 Temperature: 1.350000 Total energy: -229.082213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.082213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.082213 (E_RNA) where: Base-Base interactions energy: -84.072 where: short stacking energy: -84.133 Base-Backbone interact. energy: -0.609 local terms energy: -144.401315 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -962.229728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.229728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.229728 (E_RNA) where: Base-Base interactions energy: -658.503 where: short stacking energy: -292.698 Base-Backbone interact. energy: -1.006 local terms energy: -302.720255 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -40.678 tors. eta vs tors. theta energy: -90.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -907.873957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.873957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.873957 (E_RNA) where: Base-Base interactions energy: -628.508 where: short stacking energy: -257.561 Base-Backbone interact. energy: -0.638 local terms energy: -278.728058 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -71.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -860.531530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.531530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.531530 (E_RNA) where: Base-Base interactions energy: -585.445 where: short stacking energy: -246.059 Base-Backbone interact. energy: -0.755 local terms energy: -274.331011 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -83.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -794.193366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.193366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.193366 (E_RNA) where: Base-Base interactions energy: -531.211 where: short stacking energy: -228.680 Base-Backbone interact. energy: -0.083 local terms energy: -262.899348 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -61.525 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -71.557 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: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -782.895438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.895438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.895438 (E_RNA) where: Base-Base interactions energy: -531.483 where: short stacking energy: -228.628 Base-Backbone interact. energy: 1.476 local terms energy: -252.888649 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -66.000 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: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -689.679071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.679071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.679071 (E_RNA) where: Base-Base interactions energy: -472.103 where: short stacking energy: -222.039 Base-Backbone interact. energy: 1.320 local terms energy: -218.895320 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -63.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -522.301085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.301085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.301085 (E_RNA) where: Base-Base interactions energy: -316.643 where: short stacking energy: -138.163 Base-Backbone interact. energy: -1.322 local terms energy: -204.336103 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -53.586 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -35.248 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: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -352.386399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.386399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.386399 (E_RNA) where: Base-Base interactions energy: -182.043 where: short stacking energy: -96.684 Base-Backbone interact. energy: 2.190 local terms energy: -172.533389 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -59.027 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -12.065 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -332.969830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.969830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.969830 (E_RNA) where: Base-Base interactions energy: -171.555 where: short stacking energy: -101.813 Base-Backbone interact. energy: -1.537 local terms energy: -159.877713 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -49.125 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -219.017259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.017259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.017259 (E_RNA) where: Base-Base interactions energy: -70.982 where: short stacking energy: -43.926 Base-Backbone interact. energy: -0.106 local terms energy: -147.928473 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: 11.030 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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -939.423577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.423577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.423577 (E_RNA) where: Base-Base interactions energy: -638.372 where: short stacking energy: -282.980 Base-Backbone interact. energy: -1.014 local terms energy: -300.037613 where: bonds (distance) C4'-P energy: -63.236 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -60.389 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -91.320 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: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -910.492790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.492790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.492790 (E_RNA) where: Base-Base interactions energy: -644.873 where: short stacking energy: -270.940 Base-Backbone interact. energy: 0.496 local terms energy: -266.115758 where: bonds (distance) C4'-P energy: -56.483 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -75.777 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: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -827.121711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.121711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.121711 (E_RNA) where: Base-Base interactions energy: -571.421 where: short stacking energy: -240.218 Base-Backbone interact. energy: 2.197 local terms energy: -257.897610 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -74.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -801.719412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.719412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.719412 (E_RNA) where: Base-Base interactions energy: -557.451 where: short stacking energy: -237.138 Base-Backbone interact. energy: 0.299 local terms energy: -244.567072 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -778.125793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.125793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.125793 (E_RNA) where: Base-Base interactions energy: -536.771 where: short stacking energy: -222.355 Base-Backbone interact. energy: -1.516 local terms energy: -239.839253 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -46.226 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -67.868 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -655.000905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.000905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.000905 (E_RNA) where: Base-Base interactions energy: -425.032 where: short stacking energy: -198.825 Base-Backbone interact. energy: -0.350 local terms energy: -229.619259 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -59.550 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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -506.265704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.265704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.265704 (E_RNA) where: Base-Base interactions energy: -296.244 where: short stacking energy: -143.488 Base-Backbone interact. energy: -1.326 local terms energy: -208.696353 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -54.811 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -389.724601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.724601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.724601 (E_RNA) where: Base-Base interactions energy: -207.556 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.623 local terms energy: -181.545863 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -17.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -335.258504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.258504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.258504 (E_RNA) where: Base-Base interactions energy: -165.865 where: short stacking energy: -81.784 Base-Backbone interact. energy: -2.719 local terms energy: -166.674668 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -238.014917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.014917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.014917 (E_RNA) where: Base-Base interactions energy: -82.895 where: short stacking energy: -51.889 Base-Backbone interact. energy: 1.290 local terms energy: -156.410508 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -46.909 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -916.587981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.587981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.587981 (E_RNA) where: Base-Base interactions energy: -618.666 where: short stacking energy: -272.227 Base-Backbone interact. energy: -0.509 local terms energy: -297.413154 where: bonds (distance) C4'-P energy: -49.596 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -85.539 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: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -903.902733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.902733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.902733 (E_RNA) where: Base-Base interactions energy: -626.069 where: short stacking energy: -267.884 Base-Backbone interact. energy: -0.647 local terms energy: -277.186816 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -78.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -840.716855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.716855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.716855 (E_RNA) where: Base-Base interactions energy: -578.050 where: short stacking energy: -243.677 Base-Backbone interact. energy: -0.309 local terms energy: -262.358099 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -77.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -790.390865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.390865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.390865 (E_RNA) where: Base-Base interactions energy: -534.321 where: short stacking energy: -207.482 Base-Backbone interact. energy: -0.498 local terms energy: -255.572087 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -54.479 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -764.975388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.975388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.975388 (E_RNA) where: Base-Base interactions energy: -523.841 where: short stacking energy: -221.802 Base-Backbone interact. energy: -0.977 local terms energy: -240.157684 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -58.901 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -68.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -631.422334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.422334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.422334 (E_RNA) where: Base-Base interactions energy: -407.363 where: short stacking energy: -181.727 Base-Backbone interact. energy: -1.288 local terms energy: -222.771799 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -44.138 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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -610.172684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.172684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.172684 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -176.494 Base-Backbone interact. energy: -0.840 local terms energy: -192.249696 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -356.416207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.416207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.416207 (E_RNA) where: Base-Base interactions energy: -167.656 where: short stacking energy: -103.894 Base-Backbone interact. energy: -1.365 local terms energy: -187.395372 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -12.557 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: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -342.956328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.956328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.956328 (E_RNA) where: Base-Base interactions energy: -194.810 where: short stacking energy: -107.903 Base-Backbone interact. energy: 0.631 local terms energy: -148.777998 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -219.206774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.206774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.206774 (E_RNA) where: Base-Base interactions energy: -71.618 where: short stacking energy: -64.415 Base-Backbone interact. energy: -1.166 local terms energy: -146.421954 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -45.299 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: 7.544 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: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -937.665687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.665687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.665687 (E_RNA) where: Base-Base interactions energy: -648.639 where: short stacking energy: -267.635 Base-Backbone interact. energy: -0.928 local terms energy: -288.098891 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -75.576 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: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -896.000608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.000608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.000608 (E_RNA) where: Base-Base interactions energy: -622.292 where: short stacking energy: -272.776 Base-Backbone interact. energy: -0.334 local terms energy: -273.374648 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -54.382 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -81.926 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: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -851.324403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.324403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.324403 (E_RNA) where: Base-Base interactions energy: -584.214 where: short stacking energy: -256.016 Base-Backbone interact. energy: 1.490 local terms energy: -268.600296 where: bonds (distance) C4'-P energy: -49.435 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -81.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -815.093280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.093280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.093280 (E_RNA) where: Base-Base interactions energy: -568.172 where: short stacking energy: -225.259 Base-Backbone interact. energy: -2.788 local terms energy: -244.133232 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -62.755 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: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -771.241325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.241325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.241325 (E_RNA) where: Base-Base interactions energy: -533.249 where: short stacking energy: -198.821 Base-Backbone interact. energy: 6.015 local terms energy: -244.007331 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -49.509 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -652.810319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.810319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.810319 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -184.412 Base-Backbone interact. energy: -0.590 local terms energy: -220.156035 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -540.353126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.353126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.353126 (E_RNA) where: Base-Base interactions energy: -322.500 where: short stacking energy: -154.579 Base-Backbone interact. energy: 0.700 local terms energy: -218.553455 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -56.727 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -356.347335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.347335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.347335 (E_RNA) where: Base-Base interactions energy: -184.512 where: short stacking energy: -99.888 Base-Backbone interact. energy: 2.197 local terms energy: -174.032446 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -58.288 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -10.023 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: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -313.820981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.820981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.820981 (E_RNA) where: Base-Base interactions energy: -175.609 where: short stacking energy: -95.807 Base-Backbone interact. energy: 1.118 local terms energy: -139.330673 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -210.780517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.780517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.780517 (E_RNA) where: Base-Base interactions energy: -88.638 where: short stacking energy: -51.424 Base-Backbone interact. energy: 2.861 local terms energy: -125.003277 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: 15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -931.783052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.783052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.783052 (E_RNA) where: Base-Base interactions energy: -652.528 where: short stacking energy: -255.060 Base-Backbone interact. energy: -1.419 local terms energy: -277.836116 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -76.011 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: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -870.760368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.760368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.760368 (E_RNA) where: Base-Base interactions energy: -597.348 where: short stacking energy: -258.248 Base-Backbone interact. energy: -0.798 local terms energy: -272.614578 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -84.754 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -891.652515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.652515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.652515 (E_RNA) where: Base-Base interactions energy: -609.288 where: short stacking energy: -262.216 Base-Backbone interact. energy: 1.650 local terms energy: -284.014697 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -81.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -784.105681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.105681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.105681 (E_RNA) where: Base-Base interactions energy: -531.889 where: short stacking energy: -239.221 Base-Backbone interact. energy: -0.797 local terms energy: -251.420307 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -65.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -773.514615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.514615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.514615 (E_RNA) where: Base-Base interactions energy: -544.083 where: short stacking energy: -209.269 Base-Backbone interact. energy: 0.321 local terms energy: -229.753450 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -669.691833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.691833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.691833 (E_RNA) where: Base-Base interactions energy: -449.755 where: short stacking energy: -177.322 Base-Backbone interact. energy: 0.889 local terms energy: -220.826275 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -57.580 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -510.302907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.302907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.302907 (E_RNA) where: Base-Base interactions energy: -313.972 where: short stacking energy: -147.940 Base-Backbone interact. energy: -1.817 local terms energy: -194.514180 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -19.538 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: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -359.414886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.414886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.414886 (E_RNA) where: Base-Base interactions energy: -190.331 where: short stacking energy: -101.633 Base-Backbone interact. energy: 2.832 local terms energy: -171.915334 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -54.616 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -11.030 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: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -351.363494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.363494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.363494 (E_RNA) where: Base-Base interactions energy: -206.406 where: short stacking energy: -91.370 Base-Backbone interact. energy: -1.473 local terms energy: -143.484317 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -6.220 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -241.284098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.284098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.284098 (E_RNA) where: Base-Base interactions energy: -110.296 where: short stacking energy: -69.857 Base-Backbone interact. energy: 0.226 local terms energy: -131.214096 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: 6.123 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: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -933.581238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.581238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.581238 (E_RNA) where: Base-Base interactions energy: -643.636 where: short stacking energy: -270.124 Base-Backbone interact. energy: -0.893 local terms energy: -289.052177 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -53.498 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -75.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -882.852854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.852854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.852854 (E_RNA) where: Base-Base interactions energy: -613.505 where: short stacking energy: -272.175 Base-Backbone interact. energy: -0.223 local terms energy: -269.125476 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -83.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -878.732233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.732233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.732233 (E_RNA) where: Base-Base interactions energy: -614.831 where: short stacking energy: -266.763 Base-Backbone interact. energy: -0.878 local terms energy: -263.023884 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -81.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -770.940126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.940126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.940126 (E_RNA) where: Base-Base interactions energy: -502.643 where: short stacking energy: -225.013 Base-Backbone interact. energy: -1.068 local terms energy: -267.229089 where: bonds (distance) C4'-P energy: -55.391 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -64.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -788.263223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.263223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.263223 (E_RNA) where: Base-Base interactions energy: -554.870 where: short stacking energy: -207.790 Base-Backbone interact. energy: -0.775 local terms energy: -232.618017 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -640.522794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.522794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.522794 (E_RNA) where: Base-Base interactions energy: -409.752 where: short stacking energy: -188.519 Base-Backbone interact. energy: 1.099 local terms energy: -231.869536 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -526.440088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.440088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.440088 (E_RNA) where: Base-Base interactions energy: -337.543 where: short stacking energy: -161.133 Base-Backbone interact. energy: -1.058 local terms energy: -187.839541 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -36.497 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: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -347.276730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.276730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.276730 (E_RNA) where: Base-Base interactions energy: -186.049 where: short stacking energy: -110.446 Base-Backbone interact. energy: -1.280 local terms energy: -159.947477 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -334.911063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.911063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.911063 (E_RNA) where: Base-Base interactions energy: -170.783 where: short stacking energy: -89.991 Base-Backbone interact. energy: -2.288 local terms energy: -161.840537 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -11.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -219.855184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.855184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.855184 (E_RNA) where: Base-Base interactions energy: -87.377 where: short stacking energy: -71.783 Base-Backbone interact. energy: 3.086 local terms energy: -135.564632 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: 7.447 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: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -925.577276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.577276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.577276 (E_RNA) where: Base-Base interactions energy: -651.166 where: short stacking energy: -259.482 Base-Backbone interact. energy: -1.326 local terms energy: -273.084827 where: bonds (distance) C4'-P energy: -52.469 bonds (distance) P-C4' energy: -49.786 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -74.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -878.580357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.580357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.580357 (E_RNA) where: Base-Base interactions energy: -592.140 where: short stacking energy: -253.902 Base-Backbone interact. energy: -0.685 local terms energy: -285.755436 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -81.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -871.489090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.489090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.489090 (E_RNA) where: Base-Base interactions energy: -579.465 where: short stacking energy: -249.484 Base-Backbone interact. energy: -0.292 local terms energy: -291.732161 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -89.373 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: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -854.370793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.370793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.370793 (E_RNA) where: Base-Base interactions energy: -615.038 where: short stacking energy: -237.957 Base-Backbone interact. energy: -0.282 local terms energy: -239.051098 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -762.284402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.284402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.284402 (E_RNA) where: Base-Base interactions energy: -516.347 where: short stacking energy: -227.871 Base-Backbone interact. energy: -0.399 local terms energy: -245.539352 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -56.538 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -33.638 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: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -678.840753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.840753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.840753 (E_RNA) where: Base-Base interactions energy: -457.773 where: short stacking energy: -207.902 Base-Backbone interact. energy: -1.803 local terms energy: -219.264947 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -557.408045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.408045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.408045 (E_RNA) where: Base-Base interactions energy: -355.136 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.495 local terms energy: -201.776164 where: bonds (distance) C4'-P energy: -47.016 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -37.652 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: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -430.548212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.548212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.548212 (E_RNA) where: Base-Base interactions energy: -239.010 where: short stacking energy: -131.163 Base-Backbone interact. energy: -0.667 local terms energy: -190.871926 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -49.795 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -314.157139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.157139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.157139 (E_RNA) where: Base-Base interactions energy: -165.263 where: short stacking energy: -92.262 Base-Backbone interact. energy: -0.729 local terms energy: -148.165521 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -22.132 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -238.459228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.459228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.459228 (E_RNA) where: Base-Base interactions energy: -86.433 where: short stacking energy: -68.085 Base-Backbone interact. energy: -2.364 local terms energy: -149.662026 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -5.505 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: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -932.578863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.578863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.578863 (E_RNA) where: Base-Base interactions energy: -648.597 where: short stacking energy: -278.269 Base-Backbone interact. energy: -0.142 local terms energy: -283.839922 where: bonds (distance) C4'-P energy: -59.020 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -62.014 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -80.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -871.628590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.628590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.628590 (E_RNA) where: Base-Base interactions energy: -597.712 where: short stacking energy: -268.554 Base-Backbone interact. energy: 0.305 local terms energy: -274.221549 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -86.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -866.190971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.190971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.190971 (E_RNA) where: Base-Base interactions energy: -603.896 where: short stacking energy: -249.263 Base-Backbone interact. energy: -1.047 local terms energy: -261.247705 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -55.694 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -70.462 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: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -878.291377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.291377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.291377 (E_RNA) where: Base-Base interactions energy: -599.023 where: short stacking energy: -259.404 Base-Backbone interact. energy: -0.728 local terms energy: -278.540160 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -89.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -774.655294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.655294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.655294 (E_RNA) where: Base-Base interactions energy: -533.058 where: short stacking energy: -231.657 Base-Backbone interact. energy: 0.314 local terms energy: -241.911473 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -70.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -673.293156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.293156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.293156 (E_RNA) where: Base-Base interactions energy: -441.541 where: short stacking energy: -181.034 Base-Backbone interact. energy: -1.670 local terms energy: -230.082190 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -55.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -571.228522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.228522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.228522 (E_RNA) where: Base-Base interactions energy: -364.704 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.094 local terms energy: -206.430917 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -417.258536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.258536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.258536 (E_RNA) where: Base-Base interactions energy: -235.182 where: short stacking energy: -120.900 Base-Backbone interact. energy: 1.139 local terms energy: -183.215784 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -18.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -309.760945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.760945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.760945 (E_RNA) where: Base-Base interactions energy: -148.536 where: short stacking energy: -80.138 Base-Backbone interact. energy: 0.416 local terms energy: -161.641576 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -8.659 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: 252 Temperature: 1.350000 Total energy: -238.918793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.918793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.918793 (E_RNA) where: Base-Base interactions energy: -93.844 where: short stacking energy: -62.637 Base-Backbone interact. energy: 1.584 local terms energy: -146.658329 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -938.413215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.413215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.413215 (E_RNA) where: Base-Base interactions energy: -653.879 where: short stacking energy: -264.717 Base-Backbone interact. energy: 1.852 local terms energy: -286.386413 where: bonds (distance) C4'-P energy: -50.017 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -79.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -883.236522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.236522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.236522 (E_RNA) where: Base-Base interactions energy: -593.105 where: short stacking energy: -258.860 Base-Backbone interact. energy: -0.701 local terms energy: -289.430439 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -63.135 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -87.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -873.424229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.424229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.424229 (E_RNA) where: Base-Base interactions energy: -605.724 where: short stacking energy: -252.524 Base-Backbone interact. energy: -0.156 local terms energy: -267.544808 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -790.512214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.512214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.512214 (E_RNA) where: Base-Base interactions energy: -531.166 where: short stacking energy: -219.564 Base-Backbone interact. energy: -0.875 local terms energy: -258.471030 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -67.072 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: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -844.147484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.147484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.147484 (E_RNA) where: Base-Base interactions energy: -589.364 where: short stacking energy: -266.115 Base-Backbone interact. energy: -0.036 local terms energy: -254.747459 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -84.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -662.564255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.564255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.564255 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -184.415 Base-Backbone interact. energy: 4.485 local terms energy: -227.060934 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -570.911184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.911184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.911184 (E_RNA) where: Base-Base interactions energy: -358.146 where: short stacking energy: -166.142 Base-Backbone interact. energy: -1.344 local terms energy: -211.420515 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -416.836108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.836108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.836108 (E_RNA) where: Base-Base interactions energy: -219.353 where: short stacking energy: -129.278 Base-Backbone interact. energy: -2.284 local terms energy: -195.198746 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -346.083919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.083919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.083919 (E_RNA) where: Base-Base interactions energy: -199.628 where: short stacking energy: -88.350 Base-Backbone interact. energy: -1.963 local terms energy: -144.492422 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -49.866 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -216.316219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.316219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.316219 (E_RNA) where: Base-Base interactions energy: -79.166 where: short stacking energy: -67.690 Base-Backbone interact. energy: -1.410 local terms energy: -135.740137 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -24.655 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: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -918.626625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.626625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.626625 (E_RNA) where: Base-Base interactions energy: -632.528 where: short stacking energy: -270.158 Base-Backbone interact. energy: -0.818 local terms energy: -285.280281 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -87.893 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: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -898.012516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.012516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.012516 (E_RNA) where: Base-Base interactions energy: -607.464 where: short stacking energy: -266.877 Base-Backbone interact. energy: -0.909 local terms energy: -289.639174 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -64.021 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -87.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -877.218622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.218622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.218622 (E_RNA) where: Base-Base interactions energy: -608.392 where: short stacking energy: -250.327 Base-Backbone interact. energy: 0.131 local terms energy: -268.957769 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -64.675 flat angles P-C4'-P energy: -40.796 tors. eta vs tors. theta energy: -74.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -804.668343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.668343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.668343 (E_RNA) where: Base-Base interactions energy: -548.324 where: short stacking energy: -241.666 Base-Backbone interact. energy: -2.627 local terms energy: -253.717317 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -33.484 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: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -820.202393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.202393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.202393 (E_RNA) where: Base-Base interactions energy: -565.804 where: short stacking energy: -256.610 Base-Backbone interact. energy: -0.835 local terms energy: -253.563283 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -82.577 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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -651.511801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.511801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.511801 (E_RNA) where: Base-Base interactions energy: -418.800 where: short stacking energy: -184.133 Base-Backbone interact. energy: -0.872 local terms energy: -231.839821 where: bonds (distance) C4'-P energy: -61.464 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -583.477600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.477600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.477600 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.989 local terms energy: -193.969204 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -447.895213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.895213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.895213 (E_RNA) where: Base-Base interactions energy: -248.231 where: short stacking energy: -134.147 Base-Backbone interact. energy: -1.367 local terms energy: -198.297044 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -344.934840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.934840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.934840 (E_RNA) where: Base-Base interactions energy: -166.674 where: short stacking energy: -81.481 Base-Backbone interact. energy: 1.092 local terms energy: -179.353087 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -224.600781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.600781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.600781 (E_RNA) where: Base-Base interactions energy: -66.907 where: short stacking energy: -62.302 Base-Backbone interact. energy: -0.477 local terms energy: -157.217012 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: 5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -912.207160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.207160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.207160 (E_RNA) where: Base-Base interactions energy: -636.813 where: short stacking energy: -255.836 Base-Backbone interact. energy: -0.161 local terms energy: -275.233081 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -56.013 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -78.098 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: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -908.315187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.315187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.315187 (E_RNA) where: Base-Base interactions energy: -618.352 where: short stacking energy: -259.153 Base-Backbone interact. energy: -0.128 local terms energy: -289.835122 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -57.463 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -86.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -862.728101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.728101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.728101 (E_RNA) where: Base-Base interactions energy: -590.997 where: short stacking energy: -243.832 Base-Backbone interact. energy: -0.650 local terms energy: -271.080793 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -57.336 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -72.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -870.377643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.377643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.377643 (E_RNA) where: Base-Base interactions energy: -579.360 where: short stacking energy: -269.436 Base-Backbone interact. energy: -0.564 local terms energy: -290.453300 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -46.767 tors. eta vs tors. theta energy: -86.487 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: 255 Temperature: 1.100000 Total energy: -781.412483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.412483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.412483 (E_RNA) where: Base-Base interactions energy: -551.142 where: short stacking energy: -224.994 Base-Backbone interact. energy: -2.314 local terms energy: -227.956468 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -69.856 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: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -659.579693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.579693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.579693 (E_RNA) where: Base-Base interactions energy: -450.320 where: short stacking energy: -184.668 Base-Backbone interact. energy: -1.841 local terms energy: -207.418220 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -528.192494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.192494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.192494 (E_RNA) where: Base-Base interactions energy: -325.531 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.264 local terms energy: -202.397340 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -427.863878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.863878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.863878 (E_RNA) where: Base-Base interactions energy: -250.451 where: short stacking energy: -117.933 Base-Backbone interact. energy: 0.375 local terms energy: -177.788084 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -328.435693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.435693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.435693 (E_RNA) where: Base-Base interactions energy: -158.979 where: short stacking energy: -96.579 Base-Backbone interact. energy: 1.452 local terms energy: -170.908764 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -240.304402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.304402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.304402 (E_RNA) where: Base-Base interactions energy: -87.344 where: short stacking energy: -72.337 Base-Backbone interact. energy: -0.129 local terms energy: -152.831623 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -3.182 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: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -925.395129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.395129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.395129 (E_RNA) where: Base-Base interactions energy: -666.441 where: short stacking energy: -256.842 Base-Backbone interact. energy: -0.215 local terms energy: -258.739127 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -73.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -901.412674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.412674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.412674 (E_RNA) where: Base-Base interactions energy: -612.839 where: short stacking energy: -270.205 Base-Backbone interact. energy: -0.464 local terms energy: -288.109377 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -59.852 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -85.523 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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -876.178578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.178578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.178578 (E_RNA) where: Base-Base interactions energy: -593.511 where: short stacking energy: -272.229 Base-Backbone interact. energy: 0.190 local terms energy: -282.856967 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -83.888 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: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -859.841634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.841634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.841634 (E_RNA) where: Base-Base interactions energy: -606.945 where: short stacking energy: -249.889 Base-Backbone interact. energy: -0.223 local terms energy: -252.673369 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -55.791 flat angles P-C4'-P energy: -32.505 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -793.373737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.373737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.373737 (E_RNA) where: Base-Base interactions energy: -540.707 where: short stacking energy: -232.577 Base-Backbone interact. energy: -0.078 local terms energy: -252.588475 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -57.951 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -68.652 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: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -670.781353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.781353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.781353 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -186.699 Base-Backbone interact. energy: -1.398 local terms energy: -233.036405 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -53.638 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -532.296045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.296045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.296045 (E_RNA) where: Base-Base interactions energy: -334.010 where: short stacking energy: -153.305 Base-Backbone interact. energy: 0.950 local terms energy: -199.235413 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -27.163 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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -425.039106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.039106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.039106 (E_RNA) where: Base-Base interactions energy: -238.338 where: short stacking energy: -111.030 Base-Backbone interact. energy: -0.253 local terms energy: -186.447672 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -330.634410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.634410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.634410 (E_RNA) where: Base-Base interactions energy: -175.588 where: short stacking energy: -96.894 Base-Backbone interact. energy: 2.064 local terms energy: -157.110974 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -1.091 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: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -218.395916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.395916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.395916 (E_RNA) where: Base-Base interactions energy: -82.813 where: short stacking energy: -62.195 Base-Backbone interact. energy: 1.112 local terms energy: -136.695604 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -36.500 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: 11.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -917.229071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.229071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.229071 (E_RNA) where: Base-Base interactions energy: -648.725 where: short stacking energy: -261.979 Base-Backbone interact. energy: -0.554 local terms energy: -267.949535 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -77.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -918.180275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.180275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.180275 (E_RNA) where: Base-Base interactions energy: -628.144 where: short stacking energy: -289.452 Base-Backbone interact. energy: -0.024 local terms energy: -290.012906 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -61.548 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -90.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -881.565859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.565859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.565859 (E_RNA) where: Base-Base interactions energy: -597.186 where: short stacking energy: -253.657 Base-Backbone interact. energy: 1.071 local terms energy: -285.451330 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -38.729 tors. eta vs tors. theta energy: -87.457 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: 257 Temperature: 1.050000 Total energy: -840.330462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.330462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.330462 (E_RNA) where: Base-Base interactions energy: -599.446 where: short stacking energy: -244.061 Base-Backbone interact. energy: -1.418 local terms energy: -239.466774 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -56.261 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -63.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -791.270699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.270699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.270699 (E_RNA) where: Base-Base interactions energy: -517.003 where: short stacking energy: -221.987 Base-Backbone interact. energy: 0.342 local terms energy: -274.609471 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -40.048 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -558.591380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.591380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.591380 (E_RNA) where: Base-Base interactions energy: -353.355 where: short stacking energy: -154.189 Base-Backbone interact. energy: -2.897 local terms energy: -202.339914 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -34.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -613.840318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.840318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.840318 (E_RNA) where: Base-Base interactions energy: -406.094 where: short stacking energy: -181.283 Base-Backbone interact. energy: 2.019 local terms energy: -209.765617 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -46.016 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -420.904175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.904175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.904175 (E_RNA) where: Base-Base interactions energy: -251.513 where: short stacking energy: -106.042 Base-Backbone interact. energy: 2.228 local terms energy: -171.619607 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -20.840 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: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -309.267761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.267761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.267761 (E_RNA) where: Base-Base interactions energy: -160.720 where: short stacking energy: -77.899 Base-Backbone interact. energy: -1.118 local terms energy: -147.430329 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -1.150 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: 257 Temperature: 1.350000 Total energy: -232.102088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.102088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.102088 (E_RNA) where: Base-Base interactions energy: -80.598 where: short stacking energy: -74.554 Base-Backbone interact. energy: 0.442 local terms energy: -151.946848 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -29.960 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: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -935.092250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.092250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.092250 (E_RNA) where: Base-Base interactions energy: -632.204 where: short stacking energy: -273.606 Base-Backbone interact. energy: -0.185 local terms energy: -302.703375 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -61.527 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -93.232 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: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -912.789280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.789280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.789280 (E_RNA) where: Base-Base interactions energy: -637.621 where: short stacking energy: -266.411 Base-Backbone interact. energy: -0.383 local terms energy: -274.785303 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -60.069 flat angles P-C4'-P energy: -40.772 tors. eta vs tors. theta energy: -75.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -877.720270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.720270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.720270 (E_RNA) where: Base-Base interactions energy: -607.574 where: short stacking energy: -253.515 Base-Backbone interact. energy: 0.932 local terms energy: -271.078196 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -83.055 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: 258 Temperature: 1.050000 Total energy: -821.527277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.527277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.527277 (E_RNA) where: Base-Base interactions energy: -567.395 where: short stacking energy: -239.208 Base-Backbone interact. energy: 2.434 local terms energy: -256.566478 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -68.532 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -820.447551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.447551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.447551 (E_RNA) where: Base-Base interactions energy: -565.970 where: short stacking energy: -248.692 Base-Backbone interact. energy: 0.067 local terms energy: -254.544825 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -47.772 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -74.459 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -562.299267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.299267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.299267 (E_RNA) where: Base-Base interactions energy: -351.243 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.250 local terms energy: -210.806043 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -35.745 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: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -630.504584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.504584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.504584 (E_RNA) where: Base-Base interactions energy: -414.938 where: short stacking energy: -182.084 Base-Backbone interact. energy: 5.279 local terms energy: -220.845864 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -52.118 flat angles C4'-P-C4' energy: -47.232 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -46.985 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -406.882096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.882096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.882096 (E_RNA) where: Base-Base interactions energy: -240.327 where: short stacking energy: -102.500 Base-Backbone interact. energy: 1.402 local terms energy: -167.956982 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -329.274680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.274680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.274680 (E_RNA) where: Base-Base interactions energy: -170.599 where: short stacking energy: -106.697 Base-Backbone interact. energy: -0.265 local terms energy: -158.410813 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -217.773287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.773287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.773287 (E_RNA) where: Base-Base interactions energy: -70.618 where: short stacking energy: -51.915 Base-Backbone interact. energy: -1.349 local terms energy: -145.806422 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: 6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -917.648981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.648981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.648981 (E_RNA) where: Base-Base interactions energy: -624.934 where: short stacking energy: -291.965 Base-Backbone interact. energy: -1.730 local terms energy: -290.984983 where: bonds (distance) C4'-P energy: -58.979 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -89.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -912.216730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.216730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.216730 (E_RNA) where: Base-Base interactions energy: -633.262 where: short stacking energy: -258.350 Base-Backbone interact. energy: -1.162 local terms energy: -277.792842 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -75.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -892.562129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.562129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.562129 (E_RNA) where: Base-Base interactions energy: -604.645 where: short stacking energy: -254.352 Base-Backbone interact. energy: -0.646 local terms energy: -287.271757 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -87.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -787.994915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.994915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.994915 (E_RNA) where: Base-Base interactions energy: -552.213 where: short stacking energy: -229.199 Base-Backbone interact. energy: 0.489 local terms energy: -236.270982 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -46.629 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -66.923 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: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -821.192557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.192557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.192557 (E_RNA) where: Base-Base interactions energy: -586.813 where: short stacking energy: -235.909 Base-Backbone interact. energy: 2.183 local terms energy: -236.562340 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -70.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -611.538303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.538303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.538303 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -182.397 Base-Backbone interact. energy: 3.827 local terms energy: -215.841462 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -38.010 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: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -569.852557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.852557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.852557 (E_RNA) where: Base-Base interactions energy: -370.307 where: short stacking energy: -161.497 Base-Backbone interact. energy: 2.219 local terms energy: -201.763902 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -418.592172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.592172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.592172 (E_RNA) where: Base-Base interactions energy: -250.517 where: short stacking energy: -135.666 Base-Backbone interact. energy: -1.164 local terms energy: -166.911409 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -17.478 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: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -345.597558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.597558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.597558 (E_RNA) where: Base-Base interactions energy: -165.597 where: short stacking energy: -103.598 Base-Backbone interact. energy: -0.831 local terms energy: -179.170397 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -13.935 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: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -222.321987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.321987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.321987 (E_RNA) where: Base-Base interactions energy: -84.719 where: short stacking energy: -48.029 Base-Backbone interact. energy: -0.769 local terms energy: -136.833363 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: 13.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -931.170736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.170736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.170736 (E_RNA) where: Base-Base interactions energy: -645.081 where: short stacking energy: -264.598 Base-Backbone interact. energy: -0.541 local terms energy: -285.547796 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -82.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -910.831602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.831602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.831602 (E_RNA) where: Base-Base interactions energy: -638.060 where: short stacking energy: -266.491 Base-Backbone interact. energy: -0.024 local terms energy: -272.747762 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -79.846 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: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -869.273040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.273040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.273040 (E_RNA) where: Base-Base interactions energy: -584.323 where: short stacking energy: -245.297 Base-Backbone interact. energy: -1.444 local terms energy: -283.506153 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -60.878 flat angles P-C4'-P energy: -41.518 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -813.056951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.056951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.056951 (E_RNA) where: Base-Base interactions energy: -547.807 where: short stacking energy: -228.065 Base-Backbone interact. energy: 0.501 local terms energy: -265.751696 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -35.369 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: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -815.788449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.788449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.788449 (E_RNA) where: Base-Base interactions energy: -567.712 where: short stacking energy: -245.038 Base-Backbone interact. energy: -0.507 local terms energy: -247.569301 where: bonds (distance) C4'-P energy: -43.222 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -48.773 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -70.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -623.100638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.100638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.100638 (E_RNA) where: Base-Base interactions energy: -412.346 where: short stacking energy: -171.415 Base-Backbone interact. energy: -0.754 local terms energy: -209.999751 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -28.715 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: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -545.906823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.906823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.906823 (E_RNA) where: Base-Base interactions energy: -360.857 where: short stacking energy: -176.462 Base-Backbone interact. energy: -0.327 local terms energy: -184.722293 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -50.498 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -433.611286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.611286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.611286 (E_RNA) where: Base-Base interactions energy: -254.639 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.968 local terms energy: -178.003960 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -56.233 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -25.023 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: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -315.439903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.439903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.439903 (E_RNA) where: Base-Base interactions energy: -161.218 where: short stacking energy: -91.504 Base-Backbone interact. energy: -1.983 local terms energy: -152.239305 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: 0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -228.768797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.768797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.768797 (E_RNA) where: Base-Base interactions energy: -76.922 where: short stacking energy: -47.160 Base-Backbone interact. energy: 1.482 local terms energy: -153.328933 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: 18.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -950.824584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.824584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.824584 (E_RNA) where: Base-Base interactions energy: -658.573 where: short stacking energy: -275.253 Base-Backbone interact. energy: -0.637 local terms energy: -291.614872 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -40.853 tors. eta vs tors. theta energy: -85.880 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -901.609038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.609038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.609038 (E_RNA) where: Base-Base interactions energy: -620.420 where: short stacking energy: -250.070 Base-Backbone interact. energy: -0.128 local terms energy: -281.061628 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -78.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -879.837261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.837261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.837261 (E_RNA) where: Base-Base interactions energy: -609.812 where: short stacking energy: -254.544 Base-Backbone interact. energy: -0.236 local terms energy: -269.788615 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -54.025 flat angles P-C4'-P energy: -43.909 tors. eta vs tors. theta energy: -83.987 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: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -821.077685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.077685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.077685 (E_RNA) where: Base-Base interactions energy: -563.717 where: short stacking energy: -238.139 Base-Backbone interact. energy: 1.868 local terms energy: -259.228489 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -73.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -827.089385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.089385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.089385 (E_RNA) where: Base-Base interactions energy: -572.935 where: short stacking energy: -247.576 Base-Backbone interact. energy: -0.376 local terms energy: -253.779282 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -30.147 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: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -643.211052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.211052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.211052 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -178.539 Base-Backbone interact. energy: -1.288 local terms energy: -215.678573 where: bonds (distance) C4'-P energy: -51.614 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -529.685600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.685600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.685600 (E_RNA) where: Base-Base interactions energy: -331.726 where: short stacking energy: -136.974 Base-Backbone interact. energy: -0.962 local terms energy: -196.997100 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -454.267189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.267189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.267189 (E_RNA) where: Base-Base interactions energy: -280.940 where: short stacking energy: -132.247 Base-Backbone interact. energy: 0.672 local terms energy: -173.999549 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -25.645 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: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -349.602460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.602460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.602460 (E_RNA) where: Base-Base interactions energy: -176.640 where: short stacking energy: -106.341 Base-Backbone interact. energy: 3.116 local terms energy: -176.078678 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -5.820 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: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -223.701743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.701743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.701743 (E_RNA) where: Base-Base interactions energy: -79.765 where: short stacking energy: -59.127 Base-Backbone interact. energy: -1.477 local terms energy: -142.459340 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: 9.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -936.442100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.442100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.442100 (E_RNA) where: Base-Base interactions energy: -660.112 where: short stacking energy: -269.719 Base-Backbone interact. energy: -0.788 local terms energy: -275.542060 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -43.822 tors. eta vs tors. theta energy: -79.311 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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -919.737688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.737688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.737688 (E_RNA) where: Base-Base interactions energy: -633.638 where: short stacking energy: -278.800 Base-Backbone interact. energy: 0.276 local terms energy: -286.376225 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -54.203 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -85.474 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: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -825.196947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.196947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.196947 (E_RNA) where: Base-Base interactions energy: -572.174 where: short stacking energy: -242.785 Base-Backbone interact. energy: 2.526 local terms energy: -255.548448 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -870.917425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.917425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.917425 (E_RNA) where: Base-Base interactions energy: -600.874 where: short stacking energy: -256.446 Base-Backbone interact. energy: 2.230 local terms energy: -272.273899 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -87.432 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: 262 Temperature: 1.100000 Total energy: -804.167583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.167583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.167583 (E_RNA) where: Base-Base interactions energy: -552.470 where: short stacking energy: -234.822 Base-Backbone interact. energy: -0.565 local terms energy: -251.132398 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -64.864 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: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -638.262052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.262052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.262052 (E_RNA) where: Base-Base interactions energy: -401.917 where: short stacking energy: -194.752 Base-Backbone interact. energy: -0.792 local terms energy: -235.553427 where: bonds (distance) C4'-P energy: -51.674 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -53.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -580.585977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.585977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.585977 (E_RNA) where: Base-Base interactions energy: -377.007 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.623 local terms energy: -202.955575 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -459.223535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.223535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.223535 (E_RNA) where: Base-Base interactions energy: -268.325 where: short stacking energy: -122.801 Base-Backbone interact. energy: 0.489 local terms energy: -191.387780 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -315.530300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.530300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.530300 (E_RNA) where: Base-Base interactions energy: -156.301 where: short stacking energy: -94.245 Base-Backbone interact. energy: -1.259 local terms energy: -157.969779 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -232.370517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.370517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.370517 (E_RNA) where: Base-Base interactions energy: -89.760 where: short stacking energy: -64.667 Base-Backbone interact. energy: 0.064 local terms energy: -142.674536 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: 6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -936.246071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.246071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.246071 (E_RNA) where: Base-Base interactions energy: -649.638 where: short stacking energy: -280.549 Base-Backbone interact. energy: -0.284 local terms energy: -286.324065 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -79.132 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: 263 Temperature: 0.950000 Total energy: -941.168937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.168937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.168937 (E_RNA) where: Base-Base interactions energy: -633.784 where: short stacking energy: -271.421 Base-Backbone interact. energy: -0.880 local terms energy: -306.504967 where: bonds (distance) C4'-P energy: -55.529 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -92.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -835.017442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.017442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.017442 (E_RNA) where: Base-Base interactions energy: -565.436 where: short stacking energy: -239.834 Base-Backbone interact. energy: -1.445 local terms energy: -268.136039 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -75.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -841.761644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.761644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.761644 (E_RNA) where: Base-Base interactions energy: -567.863 where: short stacking energy: -231.647 Base-Backbone interact. energy: -0.618 local terms energy: -273.279831 where: bonds (distance) C4'-P energy: -54.864 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -59.934 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -64.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -854.746583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.746583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.746583 (E_RNA) where: Base-Base interactions energy: -585.580 where: short stacking energy: -252.457 Base-Backbone interact. energy: -0.903 local terms energy: -268.264354 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -59.827 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -82.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -629.178671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.178671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.178671 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -172.048 Base-Backbone interact. energy: 0.053 local terms energy: -204.322372 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -604.951739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.951739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.951739 (E_RNA) where: Base-Base interactions energy: -404.479 where: short stacking energy: -161.522 Base-Backbone interact. energy: 1.490 local terms energy: -201.963238 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -41.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -490.586083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.586083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586083 (E_RNA) where: Base-Base interactions energy: -293.032 where: short stacking energy: -135.684 Base-Backbone interact. energy: -0.522 local terms energy: -197.032528 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -35.861 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: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -314.851185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.851185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.851185 (E_RNA) where: Base-Base interactions energy: -158.792 where: short stacking energy: -98.730 Base-Backbone interact. energy: -0.814 local terms energy: -155.244995 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -236.332160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.332160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.332160 (E_RNA) where: Base-Base interactions energy: -79.264 where: short stacking energy: -60.455 Base-Backbone interact. energy: 0.993 local terms energy: -158.060744 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -5.428 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -935.463512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.463512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.463512 (E_RNA) where: Base-Base interactions energy: -639.999 where: short stacking energy: -285.999 Base-Backbone interact. energy: -1.378 local terms energy: -294.085762 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -88.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -915.049710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.049710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.049710 (E_RNA) where: Base-Base interactions energy: -643.456 where: short stacking energy: -273.244 Base-Backbone interact. energy: -0.269 local terms energy: -271.324472 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -79.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -873.666342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.666342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.666342 (E_RNA) where: Base-Base interactions energy: -616.470 where: short stacking energy: -251.611 Base-Backbone interact. energy: -0.147 local terms energy: -257.049905 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -73.056 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: 264 Temperature: 1.050000 Total energy: -829.734542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.734542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.734542 (E_RNA) where: Base-Base interactions energy: -567.653 where: short stacking energy: -247.204 Base-Backbone interact. energy: 1.310 local terms energy: -263.391531 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -53.732 flat angles C4'-P-C4' energy: -55.948 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -74.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -850.700605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.700605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.700605 (E_RNA) where: Base-Base interactions energy: -576.680 where: short stacking energy: -250.618 Base-Backbone interact. energy: -0.822 local terms energy: -273.198124 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -85.554 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: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -624.449665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.449665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.449665 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -164.338 Base-Backbone interact. energy: 0.634 local terms energy: -217.291631 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -615.006414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.006414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.006414 (E_RNA) where: Base-Base interactions energy: -397.652 where: short stacking energy: -169.394 Base-Backbone interact. energy: 4.358 local terms energy: -221.712459 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -495.412706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.412706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.412706 (E_RNA) where: Base-Base interactions energy: -324.813 where: short stacking energy: -139.279 Base-Backbone interact. energy: -0.672 local terms energy: -169.927744 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -51.562 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -250.453187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.453187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.453187 (E_RNA) where: Base-Base interactions energy: -104.523 where: short stacking energy: -82.566 Base-Backbone interact. energy: 0.833 local terms energy: -146.763191 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -56.238 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -2.079 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: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -304.506846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.506846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.506846 (E_RNA) where: Base-Base interactions energy: -162.000 where: short stacking energy: -93.516 Base-Backbone interact. energy: -0.898 local terms energy: -141.608930 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: 0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -938.607138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.607138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.607138 (E_RNA) where: Base-Base interactions energy: -645.089 where: short stacking energy: -285.621 Base-Backbone interact. energy: -2.184 local terms energy: -291.333895 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -44.315 tors. eta vs tors. theta energy: -86.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -897.414352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.414352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.414352 (E_RNA) where: Base-Base interactions energy: -633.246 where: short stacking energy: -255.870 Base-Backbone interact. energy: -1.154 local terms energy: -263.013994 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -70.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -862.726221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.726221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.726221 (E_RNA) where: Base-Base interactions energy: -593.776 where: short stacking energy: -248.096 Base-Backbone interact. energy: -1.823 local terms energy: -267.126604 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -74.306 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: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -881.605724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.605724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.605724 (E_RNA) where: Base-Base interactions energy: -595.582 where: short stacking energy: -261.605 Base-Backbone interact. energy: -1.614 local terms energy: -284.409967 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -64.838 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -84.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -790.940225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.940225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.940225 (E_RNA) where: Base-Base interactions energy: -535.647 where: short stacking energy: -226.007 Base-Backbone interact. energy: -0.306 local terms energy: -254.987242 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -66.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -652.073800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.073800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.073800 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -181.766 Base-Backbone interact. energy: -0.688 local terms energy: -223.556414 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -605.125428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.125428 (E_RNA) where: Base-Base interactions energy: -414.452 where: short stacking energy: -174.459 Base-Backbone interact. energy: -1.459 local terms energy: -189.215045 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -43.353 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -487.145268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.145268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.145268 (E_RNA) where: Base-Base interactions energy: -313.581 where: short stacking energy: -127.030 Base-Backbone interact. energy: 2.998 local terms energy: -176.562822 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -22.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -258.324123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.324123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.324123 (E_RNA) where: Base-Base interactions energy: -110.238 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.151 local terms energy: -147.934693 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: 3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -306.269665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.269665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.269665 (E_RNA) where: Base-Base interactions energy: -141.872 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.618 local terms energy: -163.778879 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -944.715984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.715984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.715984 (E_RNA) where: Base-Base interactions energy: -650.693 where: short stacking energy: -270.061 Base-Backbone interact. energy: -0.598 local terms energy: -293.425184 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -58.869 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -82.416 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -909.457292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.457292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.457292 (E_RNA) where: Base-Base interactions energy: -638.713 where: short stacking energy: -260.811 Base-Backbone interact. energy: -1.249 local terms energy: -269.494933 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -79.937 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: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -877.512292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.512292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.512292 (E_RNA) where: Base-Base interactions energy: -601.223 where: short stacking energy: -245.907 Base-Backbone interact. energy: -1.825 local terms energy: -274.464645 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -61.879 flat angles P-C4'-P energy: -43.805 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -831.120404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.120404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.120404 (E_RNA) where: Base-Base interactions energy: -570.128 where: short stacking energy: -238.376 Base-Backbone interact. energy: -0.780 local terms energy: -260.212572 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -78.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -790.153389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.153389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.153389 (E_RNA) where: Base-Base interactions energy: -538.576 where: short stacking energy: -223.072 Base-Backbone interact. energy: 0.624 local terms energy: -252.201599 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -67.465 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: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -636.994227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.994227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.994227 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -174.053 Base-Backbone interact. energy: -0.884 local terms energy: -224.018265 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -57.740 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -622.686653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.686653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.686653 (E_RNA) where: Base-Base interactions energy: -412.942 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.108 local terms energy: -209.636625 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -455.534093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.534093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.534093 (E_RNA) where: Base-Base interactions energy: -272.700 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.533 local terms energy: -182.300509 where: bonds (distance) C4'-P energy: -52.201 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -19.631 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -305.936086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.936086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.936086 (E_RNA) where: Base-Base interactions energy: -140.838 where: short stacking energy: -82.984 Base-Backbone interact. energy: 0.511 local terms energy: -165.608187 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: 3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -235.639511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.639511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.639511 (E_RNA) where: Base-Base interactions energy: -78.262 where: short stacking energy: -61.657 Base-Backbone interact. energy: -0.911 local terms energy: -156.466761 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: 9.118 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: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -958.023152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.023152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.023152 (E_RNA) where: Base-Base interactions energy: -657.577 where: short stacking energy: -285.356 Base-Backbone interact. energy: -1.306 local terms energy: -299.140284 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -63.041 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -84.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -909.683834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.683834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.683834 (E_RNA) where: Base-Base interactions energy: -631.994 where: short stacking energy: -264.209 Base-Backbone interact. energy: 1.093 local terms energy: -278.782224 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -81.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -872.125398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.125398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.125398 (E_RNA) where: Base-Base interactions energy: -591.408 where: short stacking energy: -235.835 Base-Backbone interact. energy: -1.225 local terms energy: -279.493365 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -59.231 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -80.022 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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -818.255730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.255730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.255730 (E_RNA) where: Base-Base interactions energy: -555.386 where: short stacking energy: -227.641 Base-Backbone interact. energy: -0.477 local terms energy: -262.393529 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -72.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -794.105193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.105193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.105193 (E_RNA) where: Base-Base interactions energy: -548.685 where: short stacking energy: -220.207 Base-Backbone interact. energy: 1.279 local terms energy: -246.698782 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -65.561 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: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -671.163346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.163346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.163346 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -199.468 Base-Backbone interact. energy: -1.860 local terms energy: -233.943476 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -55.206 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -55.810 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: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -605.474390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.474390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.474390 (E_RNA) where: Base-Base interactions energy: -392.632 where: short stacking energy: -173.750 Base-Backbone interact. energy: 7.768 local terms energy: -220.611033 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -451.265077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.265077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.265077 (E_RNA) where: Base-Base interactions energy: -260.301 where: short stacking energy: -129.176 Base-Backbone interact. energy: 2.324 local terms energy: -193.288038 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -307.784836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.784836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.784836 (E_RNA) where: Base-Base interactions energy: -164.943 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.569 local terms energy: -142.273452 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -2.178 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -281.346887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.346887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.346887 (E_RNA) where: Base-Base interactions energy: -126.995 where: short stacking energy: -74.595 Base-Backbone interact. energy: -0.721 local terms energy: -153.631038 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -2.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -948.047763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.047763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.047763 (E_RNA) where: Base-Base interactions energy: -646.728 where: short stacking energy: -278.621 Base-Backbone interact. energy: -1.032 local terms energy: -300.288567 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -59.669 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -88.193 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: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -905.334214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.334214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.334214 (E_RNA) where: Base-Base interactions energy: -636.222 where: short stacking energy: -263.330 Base-Backbone interact. energy: -0.301 local terms energy: -268.811209 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -56.217 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -76.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -852.149754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.149754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.149754 (E_RNA) where: Base-Base interactions energy: -573.700 where: short stacking energy: -245.205 Base-Backbone interact. energy: -0.892 local terms energy: -277.557412 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -78.147 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -888.403440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.403440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.403440 (E_RNA) where: Base-Base interactions energy: -631.683 where: short stacking energy: -258.120 Base-Backbone interact. energy: -1.949 local terms energy: -254.771605 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -74.497 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: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -806.349810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.349810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.349810 (E_RNA) where: Base-Base interactions energy: -562.372 where: short stacking energy: -245.715 Base-Backbone interact. energy: -1.047 local terms energy: -242.931480 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -59.151 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -73.693 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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -614.753539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.753539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.753539 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -179.861 Base-Backbone interact. energy: -0.303 local terms energy: -204.707243 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -628.708858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.708858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.708858 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -177.920 Base-Backbone interact. energy: -1.522 local terms energy: -219.127457 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -47.624 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -454.313989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.313989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.313989 (E_RNA) where: Base-Base interactions energy: -270.836 where: short stacking energy: -123.464 Base-Backbone interact. energy: -0.753 local terms energy: -182.725665 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -22.641 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -374.741809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.741809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.741809 (E_RNA) where: Base-Base interactions energy: -212.360 where: short stacking energy: -106.606 Base-Backbone interact. energy: 0.524 local terms energy: -162.905708 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -5.933 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: 268 Temperature: 1.350000 Total energy: -230.360468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.360468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.360468 (E_RNA) where: Base-Base interactions energy: -81.609 where: short stacking energy: -63.939 Base-Backbone interact. energy: -0.958 local terms energy: -147.793565 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: 2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -947.805237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.805237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.805237 (E_RNA) where: Base-Base interactions energy: -639.609 where: short stacking energy: -282.997 Base-Backbone interact. energy: -0.112 local terms energy: -308.083831 where: bonds (distance) C4'-P energy: -59.626 bonds (distance) P-C4' energy: -57.737 flat angles C4'-P-C4' energy: -59.186 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -90.021 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: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -915.069252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.069252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.069252 (E_RNA) where: Base-Base interactions energy: -630.286 where: short stacking energy: -274.804 Base-Backbone interact. energy: -0.736 local terms energy: -284.047058 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -62.249 flat angles P-C4'-P energy: -46.312 tors. eta vs tors. theta energy: -84.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -851.898278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.898278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.898278 (E_RNA) where: Base-Base interactions energy: -595.073 where: short stacking energy: -247.464 Base-Backbone interact. energy: -0.328 local terms energy: -256.497478 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -77.372 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: 269 Temperature: 1.050000 Total energy: -901.478878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.478878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.478878 (E_RNA) where: Base-Base interactions energy: -634.403 where: short stacking energy: -247.686 Base-Backbone interact. energy: -0.380 local terms energy: -266.695117 where: bonds (distance) C4'-P energy: -53.029 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -74.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -780.723889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.723889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.723889 (E_RNA) where: Base-Base interactions energy: -537.183 where: short stacking energy: -216.544 Base-Backbone interact. energy: 0.150 local terms energy: -243.690782 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -68.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -641.651243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.651243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.651243 (E_RNA) where: Base-Base interactions energy: -417.990 where: short stacking energy: -180.298 Base-Backbone interact. energy: -0.752 local terms energy: -222.909699 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -626.367734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.367734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.367734 (E_RNA) where: Base-Base interactions energy: -411.582 where: short stacking energy: -169.837 Base-Backbone interact. energy: -1.058 local terms energy: -213.728303 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -46.450 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: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -507.174547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.174547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.174547 (E_RNA) where: Base-Base interactions energy: -313.255 where: short stacking energy: -137.555 Base-Backbone interact. energy: 1.403 local terms energy: -195.323083 where: bonds (distance) C4'-P energy: -51.934 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -22.527 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: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -382.764912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.764912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.764912 (E_RNA) where: Base-Base interactions energy: -205.229 where: short stacking energy: -102.091 Base-Backbone interact. energy: -1.429 local terms energy: -176.107153 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -255.746687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.746687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.746687 (E_RNA) where: Base-Base interactions energy: -87.047 where: short stacking energy: -80.671 Base-Backbone interact. energy: -0.393 local terms energy: -168.306727 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -928.926624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.926624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.926624 (E_RNA) where: Base-Base interactions energy: -640.390 where: short stacking energy: -265.546 Base-Backbone interact. energy: -0.839 local terms energy: -287.698472 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -57.935 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -41.931 tors. eta vs tors. theta energy: -75.754 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: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -929.468697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.468697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.468697 (E_RNA) where: Base-Base interactions energy: -630.455 where: short stacking energy: -285.170 Base-Backbone interact. energy: -0.204 local terms energy: -298.809135 where: bonds (distance) C4'-P energy: -54.458 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -64.607 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -889.331467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.331467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.331467 (E_RNA) where: Base-Base interactions energy: -625.987 where: short stacking energy: -246.722 Base-Backbone interact. energy: -0.745 local terms energy: -262.598757 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -78.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -851.186660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.186660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.186660 (E_RNA) where: Base-Base interactions energy: -582.282 where: short stacking energy: -237.485 Base-Backbone interact. energy: -0.586 local terms energy: -268.318905 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -57.025 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -761.492586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.492586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.492586 (E_RNA) where: Base-Base interactions energy: -505.333 where: short stacking energy: -202.547 Base-Backbone interact. energy: -1.644 local terms energy: -254.515644 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -53.199 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -648.718679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.718679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.718679 (E_RNA) where: Base-Base interactions energy: -419.650 where: short stacking energy: -193.717 Base-Backbone interact. energy: -1.975 local terms energy: -227.092927 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -57.897 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -598.386268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.386268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.386268 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.426 local terms energy: -210.792661 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -38.870 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: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -468.511056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.511056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.511056 (E_RNA) where: Base-Base interactions energy: -294.864 where: short stacking energy: -132.864 Base-Backbone interact. energy: 2.190 local terms energy: -175.837048 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -50.037 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -386.597343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.597343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.597343 (E_RNA) where: Base-Base interactions energy: -222.940 where: short stacking energy: -108.227 Base-Backbone interact. energy: 0.083 local terms energy: -163.740697 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -218.245559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.245559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.245559 (E_RNA) where: Base-Base interactions energy: -66.902 where: short stacking energy: -58.362 Base-Backbone interact. energy: 0.824 local terms energy: -152.167926 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -943.443881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.443881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.443881 (E_RNA) where: Base-Base interactions energy: -653.795 where: short stacking energy: -263.426 Base-Backbone interact. energy: -0.166 local terms energy: -289.483650 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -53.154 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -81.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -916.111143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.111143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.111143 (E_RNA) where: Base-Base interactions energy: -646.812 where: short stacking energy: -264.152 Base-Backbone interact. energy: 0.151 local terms energy: -269.451045 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -76.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -888.829388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.829388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.829388 (E_RNA) where: Base-Base interactions energy: -608.312 where: short stacking energy: -269.385 Base-Backbone interact. energy: -1.303 local terms energy: -279.214945 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -55.547 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -81.888 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -834.190463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.190463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.190463 (E_RNA) where: Base-Base interactions energy: -565.814 where: short stacking energy: -249.801 Base-Backbone interact. energy: -1.688 local terms energy: -266.688190 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -36.673 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: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -766.295721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.295721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.295721 (E_RNA) where: Base-Base interactions energy: -549.988 where: short stacking energy: -222.400 Base-Backbone interact. energy: -0.829 local terms energy: -215.478512 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -631.218825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.218825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.218825 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -172.819 Base-Backbone interact. energy: -2.386 local terms energy: -203.843670 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -619.569337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.569337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.569337 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -174.684 Base-Backbone interact. energy: 0.138 local terms energy: -193.125460 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -460.107965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.107965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.107965 (E_RNA) where: Base-Base interactions energy: -272.079 where: short stacking energy: -119.225 Base-Backbone interact. energy: -2.037 local terms energy: -185.991936 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -21.030 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: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -401.775063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.775063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.775063 (E_RNA) where: Base-Base interactions energy: -260.548 where: short stacking energy: -135.161 Base-Backbone interact. energy: -0.207 local terms energy: -141.020297 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -241.644559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.644559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.644559 (E_RNA) where: Base-Base interactions energy: -80.557 where: short stacking energy: -75.220 Base-Backbone interact. energy: -2.883 local terms energy: -158.205203 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: 10.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -949.149946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.149946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.149946 (E_RNA) where: Base-Base interactions energy: -666.174 where: short stacking energy: -269.543 Base-Backbone interact. energy: -0.939 local terms energy: -282.037321 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -59.949 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -82.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -924.849963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.849963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.849963 (E_RNA) where: Base-Base interactions energy: -650.817 where: short stacking energy: -264.678 Base-Backbone interact. energy: -1.058 local terms energy: -272.975868 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -35.757 tors. eta vs tors. theta energy: -75.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -891.333875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.333875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.333875 (E_RNA) where: Base-Base interactions energy: -621.109 where: short stacking energy: -256.426 Base-Backbone interact. energy: -0.052 local terms energy: -270.172467 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -84.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -829.319900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.319900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.319900 (E_RNA) where: Base-Base interactions energy: -567.880 where: short stacking energy: -238.442 Base-Backbone interact. energy: -0.825 local terms energy: -260.614639 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -71.617 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: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -785.751149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.751149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.751149 (E_RNA) where: Base-Base interactions energy: -535.016 where: short stacking energy: -228.138 Base-Backbone interact. energy: -0.161 local terms energy: -250.574427 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -64.886 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -610.988454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.988454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.988454 (E_RNA) where: Base-Base interactions energy: -383.116 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.807 local terms energy: -227.065953 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -601.385273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.385273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.385273 (E_RNA) where: Base-Base interactions energy: -393.922 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.080 local terms energy: -207.383162 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -43.368 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -457.306933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.306933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.306933 (E_RNA) where: Base-Base interactions energy: -300.759 where: short stacking energy: -139.974 Base-Backbone interact. energy: 1.166 local terms energy: -157.713987 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -29.488 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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -444.135851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.135851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.135851 (E_RNA) where: Base-Base interactions energy: -273.017 where: short stacking energy: -119.840 Base-Backbone interact. energy: -0.313 local terms energy: -170.806114 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -227.768127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.768127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.768127 (E_RNA) where: Base-Base interactions energy: -87.397 where: short stacking energy: -68.050 Base-Backbone interact. energy: 1.666 local terms energy: -142.036376 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: 5.432 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: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -947.953821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.953821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.953821 (E_RNA) where: Base-Base interactions energy: -664.193 where: short stacking energy: -275.259 Base-Backbone interact. energy: -0.728 local terms energy: -283.032819 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -80.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -909.620028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.620028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.620028 (E_RNA) where: Base-Base interactions energy: -644.255 where: short stacking energy: -251.971 Base-Backbone interact. energy: -1.695 local terms energy: -263.669327 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -52.351 flat angles P-C4'-P energy: -36.755 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -902.756420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.756420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.756420 (E_RNA) where: Base-Base interactions energy: -615.333 where: short stacking energy: -285.989 Base-Backbone interact. energy: -1.082 local terms energy: -286.341663 where: bonds (distance) C4'-P energy: -57.738 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -89.991 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: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -817.052409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.052409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.052409 (E_RNA) where: Base-Base interactions energy: -568.575 where: short stacking energy: -239.602 Base-Backbone interact. energy: -0.034 local terms energy: -248.442658 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -51.050 flat angles C4'-P-C4' energy: -50.043 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -66.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -795.990641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.990641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.990641 (E_RNA) where: Base-Base interactions energy: -546.233 where: short stacking energy: -222.681 Base-Backbone interact. energy: -0.910 local terms energy: -248.846805 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -67.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -650.735614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.735614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.735614 (E_RNA) where: Base-Base interactions energy: -435.865 where: short stacking energy: -195.921 Base-Backbone interact. energy: -0.943 local terms energy: -213.927878 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -46.446 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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -591.550764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.550764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.550764 (E_RNA) where: Base-Base interactions energy: -375.974 where: short stacking energy: -160.668 Base-Backbone interact. energy: 2.652 local terms energy: -218.228277 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -50.797 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -517.442762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.442762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.442762 (E_RNA) where: Base-Base interactions energy: -334.722 where: short stacking energy: -150.015 Base-Backbone interact. energy: -1.353 local terms energy: -181.367400 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -381.753797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.753797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.753797 (E_RNA) where: Base-Base interactions energy: -221.347 where: short stacking energy: -115.900 Base-Backbone interact. energy: -1.017 local terms energy: -159.389763 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -19.838 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: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -243.432021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.432021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.432021 (E_RNA) where: Base-Base interactions energy: -95.974 where: short stacking energy: -64.950 Base-Backbone interact. energy: 0.386 local terms energy: -147.844418 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -949.404662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.404662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.404662 (E_RNA) where: Base-Base interactions energy: -668.527 where: short stacking energy: -267.428 Base-Backbone interact. energy: -1.243 local terms energy: -279.634632 where: bonds (distance) C4'-P energy: -48.654 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -42.715 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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -923.896501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.896501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.896501 (E_RNA) where: Base-Base interactions energy: -637.024 where: short stacking energy: -266.522 Base-Backbone interact. energy: -0.683 local terms energy: -286.189262 where: bonds (distance) C4'-P energy: -51.677 bonds (distance) P-C4' energy: -56.843 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -75.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -905.863598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.863598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.863598 (E_RNA) where: Base-Base interactions energy: -622.672 where: short stacking energy: -271.382 Base-Backbone interact. energy: -1.154 local terms energy: -282.037541 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -41.533 tors. eta vs tors. theta energy: -86.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -823.855932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.855932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.855932 (E_RNA) where: Base-Base interactions energy: -580.641 where: short stacking energy: -252.335 Base-Backbone interact. energy: -0.304 local terms energy: -242.910833 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -73.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -776.238474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.238474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.238474 (E_RNA) where: Base-Base interactions energy: -532.943 where: short stacking energy: -221.969 Base-Backbone interact. energy: -1.618 local terms energy: -241.677789 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -52.331 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -63.084 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -641.257527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.257527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.257527 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -184.008 Base-Backbone interact. energy: -0.773 local terms energy: -220.607708 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -37.101 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: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -566.220544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.220544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.220544 (E_RNA) where: Base-Base interactions energy: -378.366 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.545 local terms energy: -187.309167 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -506.941550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.941550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.941550 (E_RNA) where: Base-Base interactions energy: -321.424 where: short stacking energy: -151.368 Base-Backbone interact. energy: -1.157 local terms energy: -184.360202 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -371.970843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.970843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.970843 (E_RNA) where: Base-Base interactions energy: -216.581 where: short stacking energy: -97.980 Base-Backbone interact. energy: 0.329 local terms energy: -155.718976 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -225.771936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.771936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.771936 (E_RNA) where: Base-Base interactions energy: -79.897 where: short stacking energy: -70.500 Base-Backbone interact. energy: 4.179 local terms energy: -150.053271 where: bonds (distance) C4'-P energy: -46.895 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: 1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -947.121147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.121147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.121147 (E_RNA) where: Base-Base interactions energy: -658.052 where: short stacking energy: -272.866 Base-Backbone interact. energy: -2.323 local terms energy: -286.745524 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -57.039 flat angles P-C4'-P energy: -45.015 tors. eta vs tors. theta energy: -78.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -939.298959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.298959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.298959 (E_RNA) where: Base-Base interactions energy: -650.897 where: short stacking energy: -282.731 Base-Backbone interact. energy: 0.668 local terms energy: -289.069849 where: bonds (distance) C4'-P energy: -54.823 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -61.811 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -82.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -905.860502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.860502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.860502 (E_RNA) where: Base-Base interactions energy: -631.947 where: short stacking energy: -253.591 Base-Backbone interact. energy: -1.345 local terms energy: -272.567624 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -819.761971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.761971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.761971 (E_RNA) where: Base-Base interactions energy: -572.804 where: short stacking energy: -234.711 Base-Backbone interact. energy: 0.383 local terms energy: -247.340985 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -60.569 flat angles P-C4'-P energy: -35.930 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: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -767.029068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.029068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.029068 (E_RNA) where: Base-Base interactions energy: -538.464 where: short stacking energy: -221.402 Base-Backbone interact. energy: -0.200 local terms energy: -228.365030 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -639.591064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.591064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.591064 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -185.842 Base-Backbone interact. energy: -0.862 local terms energy: -218.152857 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -582.031993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.031993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.031993 (E_RNA) where: Base-Base interactions energy: -395.766 where: short stacking energy: -155.704 Base-Backbone interact. energy: -1.395 local terms energy: -184.870322 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -454.267199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.267199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.267199 (E_RNA) where: Base-Base interactions energy: -280.685 where: short stacking energy: -120.469 Base-Backbone interact. energy: 0.565 local terms energy: -174.146605 where: bonds (distance) C4'-P energy: -52.373 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -10.836 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: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -386.375683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.375683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.375683 (E_RNA) where: Base-Base interactions energy: -246.491 where: short stacking energy: -117.098 Base-Backbone interact. energy: 0.183 local terms energy: -140.068650 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -12.035 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: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -205.479566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.479566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.479566 (E_RNA) where: Base-Base interactions energy: -73.565 where: short stacking energy: -62.626 Base-Backbone interact. energy: -1.273 local terms energy: -130.641837 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: 7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -948.466827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.466827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.466827 (E_RNA) where: Base-Base interactions energy: -673.618 where: short stacking energy: -284.771 Base-Backbone interact. energy: -0.801 local terms energy: -274.047355 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -40.763 tors. eta vs tors. theta energy: -77.198 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -910.110052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.110052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.110052 (E_RNA) where: Base-Base interactions energy: -625.295 where: short stacking energy: -274.608 Base-Backbone interact. energy: -0.512 local terms energy: -284.302781 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -83.857 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: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -852.744507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.744507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.744507 (E_RNA) where: Base-Base interactions energy: -590.222 where: short stacking energy: -245.121 Base-Backbone interact. energy: -0.217 local terms energy: -262.305386 where: bonds (distance) C4'-P energy: -59.093 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -74.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -816.431680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.431680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.431680 (E_RNA) where: Base-Base interactions energy: -554.389 where: short stacking energy: -245.955 Base-Backbone interact. energy: -0.278 local terms energy: -261.764086 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -54.943 flat angles P-C4'-P energy: -40.336 tors. eta vs tors. theta energy: -74.483 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -745.454187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.454187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.454187 (E_RNA) where: Base-Base interactions energy: -514.391 where: short stacking energy: -210.626 Base-Backbone interact. energy: -0.261 local terms energy: -230.801973 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -44.470 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -671.507270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.507270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.507270 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -187.965 Base-Backbone interact. energy: -0.597 local terms energy: -240.435200 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -54.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -590.711179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.711179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.711179 (E_RNA) where: Base-Base interactions energy: -375.424 where: short stacking energy: -168.284 Base-Backbone interact. energy: -0.375 local terms energy: -214.911844 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -484.932686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.932686 (E_RNA) where: Base-Base interactions energy: -291.395 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.642 local terms energy: -192.895995 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -47.545 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -377.295278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.295278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.295278 (E_RNA) where: Base-Base interactions energy: -206.009 where: short stacking energy: -106.618 Base-Backbone interact. energy: -0.982 local terms energy: -170.304273 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -241.390352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.390352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.390352 (E_RNA) where: Base-Base interactions energy: -89.852 where: short stacking energy: -65.944 Base-Backbone interact. energy: 1.798 local terms energy: -153.335850 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -53.625 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: 3.546 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: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -954.156595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.156595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.156595 (E_RNA) where: Base-Base interactions energy: -674.364 where: short stacking energy: -264.554 Base-Backbone interact. energy: -1.313 local terms energy: -278.479457 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -60.204 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -74.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -912.459423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.459423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.459423 (E_RNA) where: Base-Base interactions energy: -620.684 where: short stacking energy: -273.245 Base-Backbone interact. energy: -0.119 local terms energy: -291.655695 where: bonds (distance) C4'-P energy: -58.234 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -44.815 tors. eta vs tors. theta energy: -78.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -860.894636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.894636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.894636 (E_RNA) where: Base-Base interactions energy: -593.598 where: short stacking energy: -239.082 Base-Backbone interact. energy: -0.449 local terms energy: -266.847552 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -64.374 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -74.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -822.588208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.588208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.588208 (E_RNA) where: Base-Base interactions energy: -564.814 where: short stacking energy: -238.460 Base-Backbone interact. energy: 0.574 local terms energy: -258.348239 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -71.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -719.249622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.249622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.249622 (E_RNA) where: Base-Base interactions energy: -492.803 where: short stacking energy: -187.708 Base-Backbone interact. energy: -0.637 local terms energy: -225.809783 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -645.017802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.017802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.017802 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -171.288 Base-Backbone interact. energy: 2.335 local terms energy: -224.663882 where: bonds (distance) C4'-P energy: -44.380 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -606.518557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.518557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.518557 (E_RNA) where: Base-Base interactions energy: -396.650 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.226 local terms energy: -209.642941 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -53.017 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -461.726004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.726004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.726004 (E_RNA) where: Base-Base interactions energy: -292.482 where: short stacking energy: -133.576 Base-Backbone interact. energy: -0.671 local terms energy: -168.573556 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -378.611265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.611265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.611265 (E_RNA) where: Base-Base interactions energy: -224.400 where: short stacking energy: -104.486 Base-Backbone interact. energy: -1.005 local terms energy: -153.206184 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -42.786 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -246.713700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.713700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.713700 (E_RNA) where: Base-Base interactions energy: -108.774 where: short stacking energy: -82.773 Base-Backbone interact. energy: -0.405 local terms energy: -137.534403 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -45.512 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -15.440 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: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -949.748520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.748520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.748520 (E_RNA) where: Base-Base interactions energy: -672.566 where: short stacking energy: -273.558 Base-Backbone interact. energy: -0.528 local terms energy: -276.654444 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -77.984 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: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -882.838341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.838341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.838341 (E_RNA) where: Base-Base interactions energy: -599.400 where: short stacking energy: -275.014 Base-Backbone interact. energy: 0.798 local terms energy: -284.236309 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -86.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -840.648715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.648715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.648715 (E_RNA) where: Base-Base interactions energy: -563.073 where: short stacking energy: -243.283 Base-Backbone interact. energy: -1.007 local terms energy: -276.568183 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -80.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -847.723942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.723942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.723942 (E_RNA) where: Base-Base interactions energy: -587.356 where: short stacking energy: -268.485 Base-Backbone interact. energy: 0.171 local terms energy: -260.539161 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -77.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -741.323597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.323597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.323597 (E_RNA) where: Base-Base interactions energy: -515.477 where: short stacking energy: -207.272 Base-Backbone interact. energy: -1.376 local terms energy: -224.470015 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -53.209 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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -644.529353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.529353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.529353 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -177.018 Base-Backbone interact. energy: -1.242 local terms energy: -222.812991 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -581.273951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.273951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.273951 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -161.796 Base-Backbone interact. energy: 0.688 local terms energy: -205.103389 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -484.646801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.646801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.646801 (E_RNA) where: Base-Base interactions energy: -319.220 where: short stacking energy: -135.942 Base-Backbone interact. energy: -0.951 local terms energy: -164.475638 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -29.555 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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -393.708936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.708936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.708936 (E_RNA) where: Base-Base interactions energy: -250.595 where: short stacking energy: -111.123 Base-Backbone interact. energy: 2.597 local terms energy: -145.710364 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -244.530466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.530466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.530466 (E_RNA) where: Base-Base interactions energy: -108.734 where: short stacking energy: -82.386 Base-Backbone interact. energy: -0.303 local terms energy: -135.493174 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -952.028117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.028117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.028117 (E_RNA) where: Base-Base interactions energy: -669.961 where: short stacking energy: -267.682 Base-Backbone interact. energy: -0.503 local terms energy: -281.564252 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -79.880 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -890.324717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.324717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.324717 (E_RNA) where: Base-Base interactions energy: -612.195 where: short stacking energy: -277.665 Base-Backbone interact. energy: -0.617 local terms energy: -277.512775 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -55.763 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -40.873 tors. eta vs tors. theta energy: -83.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -860.765000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.765000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.765000 (E_RNA) where: Base-Base interactions energy: -584.370 where: short stacking energy: -244.004 Base-Backbone interact. energy: -0.555 local terms energy: -275.840079 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -60.732 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -82.021 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -846.736981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.736981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.736981 (E_RNA) where: Base-Base interactions energy: -583.932 where: short stacking energy: -230.696 Base-Backbone interact. energy: -0.452 local terms energy: -262.352872 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -72.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -786.336156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.336156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.336156 (E_RNA) where: Base-Base interactions energy: -550.546 where: short stacking energy: -227.497 Base-Backbone interact. energy: -0.788 local terms energy: -235.002580 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -64.561 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: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -624.136582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.136582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.136582 (E_RNA) where: Base-Base interactions energy: -413.686 where: short stacking energy: -187.533 Base-Backbone interact. energy: -0.614 local terms energy: -209.836439 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -47.169 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: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -575.438742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.438742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.438742 (E_RNA) where: Base-Base interactions energy: -374.469 where: short stacking energy: -157.237 Base-Backbone interact. energy: 1.344 local terms energy: -202.313260 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -40.196 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: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -494.301125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.301125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.301125 (E_RNA) where: Base-Base interactions energy: -315.301 where: short stacking energy: -136.357 Base-Backbone interact. energy: -1.896 local terms energy: -177.104419 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -46.805 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -386.659579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.659579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.659579 (E_RNA) where: Base-Base interactions energy: -231.558 where: short stacking energy: -106.376 Base-Backbone interact. energy: 0.536 local terms energy: -155.637876 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -15.183 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: 279 Temperature: 1.350000 Total energy: -252.218074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.218074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.218074 (E_RNA) where: Base-Base interactions energy: -101.972 where: short stacking energy: -83.824 Base-Backbone interact. energy: -0.944 local terms energy: -149.301835 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -948.965451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.965451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.965451 (E_RNA) where: Base-Base interactions energy: -674.695 where: short stacking energy: -269.676 Base-Backbone interact. energy: -1.707 local terms energy: -272.563523 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -78.425 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: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -935.955010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.955010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.955010 (E_RNA) where: Base-Base interactions energy: -653.249 where: short stacking energy: -285.604 Base-Backbone interact. energy: -1.277 local terms energy: -281.429025 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -58.316 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -82.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -850.685533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.685533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.685533 (E_RNA) where: Base-Base interactions energy: -591.277 where: short stacking energy: -243.203 Base-Backbone interact. energy: 1.235 local terms energy: -260.643637 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -81.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -834.920212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.920212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.920212 (E_RNA) where: Base-Base interactions energy: -574.804 where: short stacking energy: -238.070 Base-Backbone interact. energy: -0.165 local terms energy: -259.951150 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -742.402813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.402813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.402813 (E_RNA) where: Base-Base interactions energy: -505.230 where: short stacking energy: -203.680 Base-Backbone interact. energy: -1.196 local terms energy: -235.977051 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -54.300 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -641.217804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.217804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.217804 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.635 local terms energy: -210.089266 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -55.664 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -22.340 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: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -545.155191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.155191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155191 (E_RNA) where: Base-Base interactions energy: -354.830 where: short stacking energy: -150.824 Base-Backbone interact. energy: 0.492 local terms energy: -190.817910 where: bonds (distance) C4'-P energy: -37.705 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -20.990 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: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -476.776897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.776897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.776897 (E_RNA) where: Base-Base interactions energy: -294.487 where: short stacking energy: -145.705 Base-Backbone interact. energy: -0.774 local terms energy: -181.515631 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -31.221 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -372.292947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.292947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.292947 (E_RNA) where: Base-Base interactions energy: -202.800 where: short stacking energy: -86.802 Base-Backbone interact. energy: -1.306 local terms energy: -168.187320 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -14.685 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: 280 Temperature: 1.350000 Total energy: -231.199975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.199975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.199975 (E_RNA) where: Base-Base interactions energy: -101.240 where: short stacking energy: -61.992 Base-Backbone interact. energy: 0.139 local terms energy: -130.098596 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: 9.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -955.858768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.858768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.858768 (E_RNA) where: Base-Base interactions energy: -667.693 where: short stacking energy: -279.986 Base-Backbone interact. energy: -0.788 local terms energy: -287.377145 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -81.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -937.726644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.726644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.726644 (E_RNA) where: Base-Base interactions energy: -645.924 where: short stacking energy: -286.945 Base-Backbone interact. energy: 4.307 local terms energy: -296.109672 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -57.414 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -85.389 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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -856.416933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.416933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.416933 (E_RNA) where: Base-Base interactions energy: -580.980 where: short stacking energy: -254.357 Base-Backbone interact. energy: -0.356 local terms energy: -275.081439 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -74.322 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -862.013805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.013805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.013805 (E_RNA) where: Base-Base interactions energy: -607.194 where: short stacking energy: -244.224 Base-Backbone interact. energy: -0.388 local terms energy: -254.432462 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -71.505 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -749.259129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.259129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.259129 (E_RNA) where: Base-Base interactions energy: -512.452 where: short stacking energy: -199.556 Base-Backbone interact. energy: 0.325 local terms energy: -237.132766 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -52.799 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: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -635.573127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.573127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.573127 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -177.046 Base-Backbone interact. energy: 1.002 local terms energy: -207.897835 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -563.095398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.095398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.095398 (E_RNA) where: Base-Base interactions energy: -363.853 where: short stacking energy: -164.850 Base-Backbone interact. energy: -2.962 local terms energy: -196.280374 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -473.653895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.653895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.653895 (E_RNA) where: Base-Base interactions energy: -292.914 where: short stacking energy: -121.804 Base-Backbone interact. energy: -0.401 local terms energy: -180.338370 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -32.096 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -372.200934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.200934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.200934 (E_RNA) where: Base-Base interactions energy: -203.248 where: short stacking energy: -102.736 Base-Backbone interact. energy: -2.221 local terms energy: -166.732562 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -53.604 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -227.354763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.354763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.354763 (E_RNA) where: Base-Base interactions energy: -85.937 where: short stacking energy: -68.428 Base-Backbone interact. energy: 2.890 local terms energy: -144.307944 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: 10.115 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: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -931.125579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.125579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.125579 (E_RNA) where: Base-Base interactions energy: -630.372 where: short stacking energy: -284.334 Base-Backbone interact. energy: -0.455 local terms energy: -300.298579 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -91.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -923.990409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.990409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.990409 (E_RNA) where: Base-Base interactions energy: -639.157 where: short stacking energy: -260.587 Base-Backbone interact. energy: -1.269 local terms energy: -283.565368 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -63.152 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -80.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -867.540141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.540141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.540141 (E_RNA) where: Base-Base interactions energy: -602.027 where: short stacking energy: -244.705 Base-Backbone interact. energy: 0.635 local terms energy: -266.148900 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -74.912 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -844.092190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.092190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.092190 (E_RNA) where: Base-Base interactions energy: -574.767 where: short stacking energy: -247.363 Base-Backbone interact. energy: 0.239 local terms energy: -269.563797 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -73.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -746.020365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.020365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.020365 (E_RNA) where: Base-Base interactions energy: -519.909 where: short stacking energy: -197.128 Base-Backbone interact. energy: -0.718 local terms energy: -225.392892 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -55.878 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: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -638.248977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.248977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.248977 (E_RNA) where: Base-Base interactions energy: -416.684 where: short stacking energy: -178.991 Base-Backbone interact. energy: -0.946 local terms energy: -220.618790 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -584.934209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.934209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.934209 (E_RNA) where: Base-Base interactions energy: -380.577 where: short stacking energy: -150.953 Base-Backbone interact. energy: -1.091 local terms energy: -203.266110 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -38.233 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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -504.882158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.882158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.882158 (E_RNA) where: Base-Base interactions energy: -297.353 where: short stacking energy: -137.329 Base-Backbone interact. energy: -2.687 local terms energy: -204.842493 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -359.598953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.598953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.598953 (E_RNA) where: Base-Base interactions energy: -216.443 where: short stacking energy: -91.381 Base-Backbone interact. energy: 0.057 local terms energy: -143.212923 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -214.678895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.678895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.678895 (E_RNA) where: Base-Base interactions energy: -88.190 where: short stacking energy: -74.849 Base-Backbone interact. energy: 4.093 local terms energy: -130.582716 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: 4.437 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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -931.896505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.896505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.896505 (E_RNA) where: Base-Base interactions energy: -636.941 where: short stacking energy: -282.807 Base-Backbone interact. energy: -0.976 local terms energy: -293.979459 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -65.306 flat angles P-C4'-P energy: -46.032 tors. eta vs tors. theta energy: -88.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -914.973922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.973922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.973922 (E_RNA) where: Base-Base interactions energy: -632.029 where: short stacking energy: -263.537 Base-Backbone interact. energy: -1.329 local terms energy: -281.616369 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -75.635 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: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -861.702099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.702099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.702099 (E_RNA) where: Base-Base interactions energy: -598.146 where: short stacking energy: -244.140 Base-Backbone interact. energy: -0.167 local terms energy: -263.389808 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -63.372 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: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -836.996354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.996354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.996354 (E_RNA) where: Base-Base interactions energy: -590.170 where: short stacking energy: -244.356 Base-Backbone interact. energy: -0.544 local terms energy: -246.281839 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -76.554 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: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -759.665095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.665095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.665095 (E_RNA) where: Base-Base interactions energy: -524.199 where: short stacking energy: -225.120 Base-Backbone interact. energy: 0.107 local terms energy: -235.572911 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -61.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -632.677233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.677233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.677233 (E_RNA) where: Base-Base interactions energy: -398.256 where: short stacking energy: -175.279 Base-Backbone interact. energy: -1.251 local terms energy: -233.170018 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -54.530 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -569.922819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.922819 (E_RNA) where: Base-Base interactions energy: -356.797 where: short stacking energy: -157.615 Base-Backbone interact. energy: -1.254 local terms energy: -211.871551 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -29.798 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: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -483.807798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.807798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.807798 (E_RNA) where: Base-Base interactions energy: -303.182 where: short stacking energy: -119.817 Base-Backbone interact. energy: 0.132 local terms energy: -180.757956 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -55.485 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -392.639908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.639908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.639908 (E_RNA) where: Base-Base interactions energy: -208.942 where: short stacking energy: -115.132 Base-Backbone interact. energy: 0.205 local terms energy: -183.902710 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -24.740 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: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -213.210344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.210344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.210344 (E_RNA) where: Base-Base interactions energy: -72.739 where: short stacking energy: -63.067 Base-Backbone interact. energy: 4.322 local terms energy: -144.793440 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -36.716 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: 6.123 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: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -921.231822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.231822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.231822 (E_RNA) where: Base-Base interactions energy: -634.850 where: short stacking energy: -275.650 Base-Backbone interact. energy: -0.889 local terms energy: -285.492512 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -84.831 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -923.573417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.573417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.573417 (E_RNA) where: Base-Base interactions energy: -651.312 where: short stacking energy: -271.248 Base-Backbone interact. energy: -0.630 local terms energy: -271.631731 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -79.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -896.621724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.621724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.621724 (E_RNA) where: Base-Base interactions energy: -637.845 where: short stacking energy: -264.028 Base-Backbone interact. energy: 2.204 local terms energy: -260.980890 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -859.150917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.150917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.150917 (E_RNA) where: Base-Base interactions energy: -587.852 where: short stacking energy: -249.815 Base-Backbone interact. energy: 0.762 local terms energy: -272.061583 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -38.699 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: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -782.334400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.334400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.334400 (E_RNA) where: Base-Base interactions energy: -544.145 where: short stacking energy: -219.470 Base-Backbone interact. energy: -0.065 local terms energy: -238.124924 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -63.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -597.826263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.826263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.826263 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -164.468 Base-Backbone interact. energy: -1.604 local terms energy: -197.235542 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -551.759765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.759765 (E_RNA) where: Base-Base interactions energy: -365.657 where: short stacking energy: -154.822 Base-Backbone interact. energy: -0.073 local terms energy: -186.030045 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -456.790268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.790268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.790268 (E_RNA) where: Base-Base interactions energy: -272.237 where: short stacking energy: -120.688 Base-Backbone interact. energy: -1.310 local terms energy: -183.243475 where: bonds (distance) C4'-P energy: -53.868 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -26.116 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -386.479067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.479067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.479067 (E_RNA) where: Base-Base interactions energy: -231.499 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.051 local terms energy: -154.929149 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -214.624263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.624263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.624263 (E_RNA) where: Base-Base interactions energy: -91.419 where: short stacking energy: -82.901 Base-Backbone interact. energy: -0.448 local terms energy: -122.757570 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: 3.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -940.981434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.981434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.981434 (E_RNA) where: Base-Base interactions energy: -655.453 where: short stacking energy: -278.523 Base-Backbone interact. energy: -0.964 local terms energy: -284.564276 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -86.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -907.693433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.693433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.693433 (E_RNA) where: Base-Base interactions energy: -640.738 where: short stacking energy: -252.796 Base-Backbone interact. energy: 4.403 local terms energy: -271.358884 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -55.143 flat angles C4'-P-C4' energy: -46.396 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -76.351 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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -890.087870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.087870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.087870 (E_RNA) where: Base-Base interactions energy: -613.781 where: short stacking energy: -267.081 Base-Backbone interact. energy: -0.137 local terms energy: -276.170394 where: bonds (distance) C4'-P energy: -51.928 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -78.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -854.721738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.721738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.721738 (E_RNA) where: Base-Base interactions energy: -580.763 where: short stacking energy: -242.064 Base-Backbone interact. energy: -0.025 local terms energy: -273.933568 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -57.539 flat angles P-C4'-P energy: -35.716 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: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -794.052085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.052085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.052085 (E_RNA) where: Base-Base interactions energy: -559.503 where: short stacking energy: -227.566 Base-Backbone interact. energy: -0.681 local terms energy: -233.867545 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -65.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -605.208932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.208932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.208932 (E_RNA) where: Base-Base interactions energy: -394.633 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.560 local terms energy: -210.015711 where: bonds (distance) C4'-P energy: -54.166 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -574.878182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.878182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.878182 (E_RNA) where: Base-Base interactions energy: -373.916 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.397 local terms energy: -200.564907 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -412.897150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.897150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.897150 (E_RNA) where: Base-Base interactions energy: -251.654 where: short stacking energy: -100.517 Base-Backbone interact. energy: -0.610 local terms energy: -160.633959 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -35.817 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -10.440 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: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -380.761452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.761452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.761452 (E_RNA) where: Base-Base interactions energy: -210.308 where: short stacking energy: -111.335 Base-Backbone interact. energy: -0.550 local terms energy: -169.903276 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -231.472334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.472334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.472334 (E_RNA) where: Base-Base interactions energy: -86.633 where: short stacking energy: -77.006 Base-Backbone interact. energy: 0.812 local terms energy: -145.651839 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -7.593 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: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -941.806001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.806001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.806001 (E_RNA) where: Base-Base interactions energy: -644.726 where: short stacking energy: -282.134 Base-Backbone interact. energy: -0.187 local terms energy: -296.893760 where: bonds (distance) C4'-P energy: -56.095 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -43.001 tors. eta vs tors. theta energy: -87.917 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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -897.435593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.435593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.435593 (E_RNA) where: Base-Base interactions energy: -635.573 where: short stacking energy: -246.587 Base-Backbone interact. energy: 0.230 local terms energy: -262.092066 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -77.689 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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -902.943739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.943739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.943739 (E_RNA) where: Base-Base interactions energy: -626.929 where: short stacking energy: -266.540 Base-Backbone interact. energy: 0.398 local terms energy: -276.412591 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -61.875 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -78.219 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -851.264935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.264935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.264935 (E_RNA) where: Base-Base interactions energy: -591.704 where: short stacking energy: -249.813 Base-Backbone interact. energy: -1.466 local terms energy: -258.094440 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -87.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -772.321038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.321038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.321038 (E_RNA) where: Base-Base interactions energy: -528.683 where: short stacking energy: -210.060 Base-Backbone interact. energy: -2.033 local terms energy: -241.604224 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -52.440 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -64.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -620.065097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.065097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.065097 (E_RNA) where: Base-Base interactions energy: -404.229 where: short stacking energy: -170.262 Base-Backbone interact. energy: 0.704 local terms energy: -216.540216 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -37.270 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -559.977530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.977530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.977530 (E_RNA) where: Base-Base interactions energy: -364.370 where: short stacking energy: -122.854 Base-Backbone interact. energy: -0.634 local terms energy: -194.972966 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -20.914 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: 286 Temperature: 1.250000 Total energy: -384.365636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.365636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.365636 (E_RNA) where: Base-Base interactions energy: -209.038 where: short stacking energy: -115.210 Base-Backbone interact. energy: -0.098 local terms energy: -175.229561 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -415.569790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.569790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.569790 (E_RNA) where: Base-Base interactions energy: -250.291 where: short stacking energy: -129.907 Base-Backbone interact. energy: 3.036 local terms energy: -168.314614 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -14.773 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: 286 Temperature: 1.350000 Total energy: -216.144584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.144584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.144584 (E_RNA) where: Base-Base interactions energy: -87.158 where: short stacking energy: -73.300 Base-Backbone interact. energy: -0.830 local terms energy: -128.157066 where: bonds (distance) C4'-P energy: -39.015 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -47.495 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: 14.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -937.788759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.788759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.788759 (E_RNA) where: Base-Base interactions energy: -657.653 where: short stacking energy: -288.333 Base-Backbone interact. energy: -0.058 local terms energy: -280.078408 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -88.504 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: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -903.949968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.949968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.949968 (E_RNA) where: Base-Base interactions energy: -618.076 where: short stacking energy: -242.022 Base-Backbone interact. energy: -1.099 local terms energy: -284.775214 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -60.393 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -77.678 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -921.424112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.424112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.424112 (E_RNA) where: Base-Base interactions energy: -645.784 where: short stacking energy: -256.493 Base-Backbone interact. energy: -0.534 local terms energy: -275.105548 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -52.382 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -81.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -816.935619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.935619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.935619 (E_RNA) where: Base-Base interactions energy: -553.008 where: short stacking energy: -235.902 Base-Backbone interact. energy: -0.622 local terms energy: -263.305438 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -76.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -778.805493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.805493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.805493 (E_RNA) where: Base-Base interactions energy: -536.499 where: short stacking energy: -222.962 Base-Backbone interact. energy: 1.719 local terms energy: -244.025517 where: bonds (distance) C4'-P energy: -50.994 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -58.892 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: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -660.245064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.245064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.245064 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -189.117 Base-Backbone interact. energy: 1.051 local terms energy: -221.819062 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -569.011905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.011905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.011905 (E_RNA) where: Base-Base interactions energy: -365.681 where: short stacking energy: -136.482 Base-Backbone interact. energy: 2.430 local terms energy: -205.761475 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -59.585 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -31.305 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: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -348.624903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.624903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.624903 (E_RNA) where: Base-Base interactions energy: -158.641 where: short stacking energy: -102.063 Base-Backbone interact. energy: -0.331 local terms energy: -189.653672 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -354.647643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.647643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.647643 (E_RNA) where: Base-Base interactions energy: -223.771 where: short stacking energy: -106.809 Base-Backbone interact. energy: -1.138 local terms energy: -129.738147 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -218.567212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.567212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.567212 (E_RNA) where: Base-Base interactions energy: -76.961 where: short stacking energy: -60.799 Base-Backbone interact. energy: 0.057 local terms energy: -141.663421 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: 0.838 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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -935.715711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.715711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.715711 (E_RNA) where: Base-Base interactions energy: -647.191 where: short stacking energy: -272.417 Base-Backbone interact. energy: 0.020 local terms energy: -288.544758 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -87.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -898.595726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.595726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.595726 (E_RNA) where: Base-Base interactions energy: -630.914 where: short stacking energy: -251.446 Base-Backbone interact. energy: 1.578 local terms energy: -269.259261 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -58.220 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -76.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -925.947852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.947852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.947852 (E_RNA) where: Base-Base interactions energy: -648.965 where: short stacking energy: -271.216 Base-Backbone interact. energy: -1.084 local terms energy: -275.898994 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -80.128 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -812.741415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.741415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.741415 (E_RNA) where: Base-Base interactions energy: -551.961 where: short stacking energy: -238.721 Base-Backbone interact. energy: -0.873 local terms energy: -259.908183 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -73.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -759.937422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.937422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.937422 (E_RNA) where: Base-Base interactions energy: -538.313 where: short stacking energy: -210.986 Base-Backbone interact. energy: -0.642 local terms energy: -220.982133 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -30.986 tors. eta vs tors. theta energy: -52.628 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: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -635.661857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.661857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.661857 (E_RNA) where: Base-Base interactions energy: -419.775 where: short stacking energy: -167.178 Base-Backbone interact. energy: -2.108 local terms energy: -213.778582 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -551.327415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.327415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.327415 (E_RNA) where: Base-Base interactions energy: -358.967 where: short stacking energy: -158.075 Base-Backbone interact. energy: 0.472 local terms energy: -192.832802 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -345.123000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.123000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.123000 (E_RNA) where: Base-Base interactions energy: -186.207 where: short stacking energy: -115.980 Base-Backbone interact. energy: -0.754 local terms energy: -158.161517 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -4.776 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: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -340.932847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.932847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.932847 (E_RNA) where: Base-Base interactions energy: -171.754 where: short stacking energy: -96.916 Base-Backbone interact. energy: -1.722 local terms energy: -167.456695 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -14.860 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: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -240.813712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.813712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.813712 (E_RNA) where: Base-Base interactions energy: -92.111 where: short stacking energy: -66.814 Base-Backbone interact. energy: -1.230 local terms energy: -147.472536 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -931.163975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.163975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.163975 (E_RNA) where: Base-Base interactions energy: -658.681 where: short stacking energy: -278.415 Base-Backbone interact. energy: -0.208 local terms energy: -272.274612 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -85.781 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: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -928.002707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.002707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.002707 (E_RNA) where: Base-Base interactions energy: -637.509 where: short stacking energy: -276.543 Base-Backbone interact. energy: -1.597 local terms energy: -288.897618 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -53.365 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -84.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -883.799583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.799583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.799583 (E_RNA) where: Base-Base interactions energy: -620.173 where: short stacking energy: -245.838 Base-Backbone interact. energy: -0.644 local terms energy: -262.982556 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -48.381 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -815.882488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.882488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.882488 (E_RNA) where: Base-Base interactions energy: -562.841 where: short stacking energy: -235.365 Base-Backbone interact. energy: -1.156 local terms energy: -251.886433 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -74.641 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: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -762.578286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.578286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.578286 (E_RNA) where: Base-Base interactions energy: -523.811 where: short stacking energy: -204.099 Base-Backbone interact. energy: -0.740 local terms energy: -238.027140 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -55.679 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -664.455303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.455303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.455303 (E_RNA) where: Base-Base interactions energy: -447.669 where: short stacking energy: -186.542 Base-Backbone interact. energy: -0.131 local terms energy: -216.655684 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -42.964 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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -570.884824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.884824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.884824 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -151.559 Base-Backbone interact. energy: -2.806 local terms energy: -185.062224 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -351.489579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.489579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.489579 (E_RNA) where: Base-Base interactions energy: -164.886 where: short stacking energy: -86.770 Base-Backbone interact. energy: -1.101 local terms energy: -185.502557 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -338.475225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.475225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.475225 (E_RNA) where: Base-Base interactions energy: -185.166 where: short stacking energy: -90.585 Base-Backbone interact. energy: -0.823 local terms energy: -152.485826 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -225.232198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.232198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.232198 (E_RNA) where: Base-Base interactions energy: -81.682 where: short stacking energy: -71.052 Base-Backbone interact. energy: 1.687 local terms energy: -145.236954 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -14.087 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: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -953.780073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.780073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.780073 (E_RNA) where: Base-Base interactions energy: -669.027 where: short stacking energy: -281.070 Base-Backbone interact. energy: -1.334 local terms energy: -283.418913 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -80.421 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: 290 Temperature: 0.950000 Total energy: -923.476799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.476799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.476799 (E_RNA) where: Base-Base interactions energy: -637.262 where: short stacking energy: -267.959 Base-Backbone interact. energy: -0.603 local terms energy: -285.612176 where: bonds (distance) C4'-P energy: -48.246 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -89.758 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: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -892.639878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.639878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.639878 (E_RNA) where: Base-Base interactions energy: -630.952 where: short stacking energy: -254.704 Base-Backbone interact. energy: 0.571 local terms energy: -262.259491 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -74.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -813.224216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.224216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.224216 (E_RNA) where: Base-Base interactions energy: -549.255 where: short stacking energy: -235.956 Base-Backbone interact. energy: -1.454 local terms energy: -262.515560 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -76.733 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: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -767.171125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.171125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.171125 (E_RNA) where: Base-Base interactions energy: -514.797 where: short stacking energy: -211.442 Base-Backbone interact. energy: 1.464 local terms energy: -253.838911 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -62.843 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -55.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -621.741621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.741621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.741621 (E_RNA) where: Base-Base interactions energy: -408.844 where: short stacking energy: -182.759 Base-Backbone interact. energy: 0.246 local terms energy: -213.143910 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -533.155084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.155084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.155084 (E_RNA) where: Base-Base interactions energy: -344.943 where: short stacking energy: -143.693 Base-Backbone interact. energy: -1.186 local terms energy: -187.026211 where: bonds (distance) C4'-P energy: -47.857 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -44.655 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -390.230851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.230851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.230851 (E_RNA) where: Base-Base interactions energy: -212.228 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.987 local terms energy: -177.016496 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -384.939067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.939067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.939067 (E_RNA) where: Base-Base interactions energy: -203.199 where: short stacking energy: -102.659 Base-Backbone interact. energy: 0.746 local terms energy: -182.485944 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -278.605876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.605876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.605876 (E_RNA) where: Base-Base interactions energy: -136.238 where: short stacking energy: -80.822 Base-Backbone interact. energy: 0.997 local terms energy: -143.364826 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -48.830 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: 2.475 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: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -953.312822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.312822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.312822 (E_RNA) where: Base-Base interactions energy: -671.465 where: short stacking energy: -273.679 Base-Backbone interact. energy: -0.084 local terms energy: -281.763615 where: bonds (distance) C4'-P energy: -55.946 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -76.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -919.792528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.792528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.792528 (E_RNA) where: Base-Base interactions energy: -642.329 where: short stacking energy: -275.803 Base-Backbone interact. energy: -1.674 local terms energy: -275.789108 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -85.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -881.769488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.769488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.769488 (E_RNA) where: Base-Base interactions energy: -618.416 where: short stacking energy: -240.386 Base-Backbone interact. energy: 0.111 local terms energy: -263.464727 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -38.813 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -817.042974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.042974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.042974 (E_RNA) where: Base-Base interactions energy: -543.986 where: short stacking energy: -233.441 Base-Backbone interact. energy: -2.131 local terms energy: -270.925729 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -79.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -755.911309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.911309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.911309 (E_RNA) where: Base-Base interactions energy: -528.876 where: short stacking energy: -198.542 Base-Backbone interact. energy: 1.279 local terms energy: -228.313973 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -60.263 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -623.959644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.959644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.959644 (E_RNA) where: Base-Base interactions energy: -398.005 where: short stacking energy: -173.705 Base-Backbone interact. energy: -1.363 local terms energy: -224.591659 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -587.861726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.861726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.861726 (E_RNA) where: Base-Base interactions energy: -384.620 where: short stacking energy: -166.140 Base-Backbone interact. energy: 0.296 local terms energy: -203.538174 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -403.058415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.058415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.058415 (E_RNA) where: Base-Base interactions energy: -193.330 where: short stacking energy: -94.106 Base-Backbone interact. energy: -0.457 local terms energy: -209.271704 where: bonds (distance) C4'-P energy: -60.013 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -9.690 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: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -328.226279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.226279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.226279 (E_RNA) where: Base-Base interactions energy: -163.836 where: short stacking energy: -71.222 Base-Backbone interact. energy: -2.564 local terms energy: -161.825516 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -6.031 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: 291 Temperature: 1.350000 Total energy: -232.540942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.540942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.540942 (E_RNA) where: Base-Base interactions energy: -90.887 where: short stacking energy: -70.807 Base-Backbone interact. energy: 3.989 local terms energy: -145.642372 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -943.947789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.947789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.947789 (E_RNA) where: Base-Base interactions energy: -645.704 where: short stacking energy: -270.796 Base-Backbone interact. energy: -0.616 local terms energy: -297.627541 where: bonds (distance) C4'-P energy: -58.125 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -88.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -915.225727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.225727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.225727 (E_RNA) where: Base-Base interactions energy: -640.055 where: short stacking energy: -262.570 Base-Backbone interact. energy: -0.185 local terms energy: -274.985417 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -58.923 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -79.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -865.434970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.434970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.434970 (E_RNA) where: Base-Base interactions energy: -595.535 where: short stacking energy: -247.608 Base-Backbone interact. energy: 0.076 local terms energy: -269.975830 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -73.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -835.661148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.661148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.661148 (E_RNA) where: Base-Base interactions energy: -569.739 where: short stacking energy: -245.180 Base-Backbone interact. energy: -0.287 local terms energy: -265.635657 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -50.519 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -83.040 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: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -756.238406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.238406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.238406 (E_RNA) where: Base-Base interactions energy: -531.374 where: short stacking energy: -228.054 Base-Backbone interact. energy: -0.324 local terms energy: -224.541024 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -43.238 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -657.313436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.313436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.313436 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -177.855 Base-Backbone interact. energy: -0.965 local terms energy: -236.508539 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -553.538645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.538645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.538645 (E_RNA) where: Base-Base interactions energy: -360.301 where: short stacking energy: -160.302 Base-Backbone interact. energy: 3.019 local terms energy: -196.256426 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -31.671 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -375.848567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.848567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.848567 (E_RNA) where: Base-Base interactions energy: -217.810 where: short stacking energy: -116.227 Base-Backbone interact. energy: -1.168 local terms energy: -156.870603 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -18.737 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: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -304.221868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.221868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.221868 (E_RNA) where: Base-Base interactions energy: -161.911 where: short stacking energy: -98.998 Base-Backbone interact. energy: 1.486 local terms energy: -143.796215 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: 6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -251.084365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.084365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.084365 (E_RNA) where: Base-Base interactions energy: -102.901 where: short stacking energy: -65.108 Base-Backbone interact. energy: -1.143 local terms energy: -147.040895 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -936.529152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.529152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.529152 (E_RNA) where: Base-Base interactions energy: -642.191 where: short stacking energy: -271.754 Base-Backbone interact. energy: -0.306 local terms energy: -294.031839 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -85.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -925.222655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.222655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.222655 (E_RNA) where: Base-Base interactions energy: -645.596 where: short stacking energy: -268.803 Base-Backbone interact. energy: 0.055 local terms energy: -279.680930 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -57.164 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -80.538 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: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -871.249231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.249231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.249231 (E_RNA) where: Base-Base interactions energy: -614.097 where: short stacking energy: -255.237 Base-Backbone interact. energy: -1.153 local terms energy: -255.999129 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -78.896 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: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -824.847982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.847982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.847982 (E_RNA) where: Base-Base interactions energy: -546.775 where: short stacking energy: -238.974 Base-Backbone interact. energy: 2.487 local terms energy: -280.559765 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -57.927 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -46.518 tors. eta vs tors. theta energy: -81.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -762.268810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.268810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.268810 (E_RNA) where: Base-Base interactions energy: -523.533 where: short stacking energy: -221.150 Base-Backbone interact. energy: -0.251 local terms energy: -238.484110 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -63.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -657.295628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.295628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.295628 (E_RNA) where: Base-Base interactions energy: -446.956 where: short stacking energy: -185.682 Base-Backbone interact. energy: 0.696 local terms energy: -211.035963 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -37.152 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: 293 Temperature: 1.200000 Total energy: -521.467364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.467364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.467364 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -133.806 Base-Backbone interact. energy: 1.961 local terms energy: -203.605457 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -427.790098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.790098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.790098 (E_RNA) where: Base-Base interactions energy: -262.466 where: short stacking energy: -124.533 Base-Backbone interact. energy: -0.729 local terms energy: -164.595005 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -306.008981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.008981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.008981 (E_RNA) where: Base-Base interactions energy: -152.008 where: short stacking energy: -72.288 Base-Backbone interact. energy: 1.471 local terms energy: -155.472379 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: 5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -214.940027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.940027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.940027 (E_RNA) where: Base-Base interactions energy: -68.635 where: short stacking energy: -47.189 Base-Backbone interact. energy: -1.804 local terms energy: -144.500275 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: 1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -927.040895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.040895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.040895 (E_RNA) where: Base-Base interactions energy: -637.566 where: short stacking energy: -273.299 Base-Backbone interact. energy: -0.959 local terms energy: -288.516437 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -55.471 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -79.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -920.341156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.341156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.341156 (E_RNA) where: Base-Base interactions energy: -632.513 where: short stacking energy: -276.760 Base-Backbone interact. energy: -0.564 local terms energy: -287.263709 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -63.395 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -89.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -874.512925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.512925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.512925 (E_RNA) where: Base-Base interactions energy: -600.900 where: short stacking energy: -251.519 Base-Backbone interact. energy: -0.578 local terms energy: -273.035325 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -78.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -809.583189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.583189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.583189 (E_RNA) where: Base-Base interactions energy: -544.812 where: short stacking energy: -240.772 Base-Backbone interact. energy: -0.342 local terms energy: -264.429325 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -49.222 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -77.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -758.427788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.427788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.427788 (E_RNA) where: Base-Base interactions energy: -506.731 where: short stacking energy: -219.261 Base-Backbone interact. energy: 0.147 local terms energy: -251.843942 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -647.910198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.910198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.910198 (E_RNA) where: Base-Base interactions energy: -434.481 where: short stacking energy: -191.973 Base-Backbone interact. energy: -0.376 local terms energy: -213.053474 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -44.410 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -45.838 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: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -541.120144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.120144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120144 (E_RNA) where: Base-Base interactions energy: -329.406 where: short stacking energy: -161.460 Base-Backbone interact. energy: -2.666 local terms energy: -209.048965 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -38.254 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -423.081206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.081206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.081206 (E_RNA) where: Base-Base interactions energy: -233.133 where: short stacking energy: -119.316 Base-Backbone interact. energy: -1.066 local terms energy: -188.881455 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -335.871640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.871640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.871640 (E_RNA) where: Base-Base interactions energy: -193.630 where: short stacking energy: -98.447 Base-Backbone interact. energy: -0.687 local terms energy: -141.554914 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -223.042046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.042046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.042046 (E_RNA) where: Base-Base interactions energy: -73.082 where: short stacking energy: -64.146 Base-Backbone interact. energy: -1.817 local terms energy: -148.142809 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: 5.090 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: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -933.211907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.211907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.211907 (E_RNA) where: Base-Base interactions energy: -632.619 where: short stacking energy: -270.212 Base-Backbone interact. energy: -1.144 local terms energy: -299.448795 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -85.398 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -930.014407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.014407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.014407 (E_RNA) where: Base-Base interactions energy: -648.296 where: short stacking energy: -279.497 Base-Backbone interact. energy: -1.624 local terms energy: -280.094305 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -84.792 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: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -873.072427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.072427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.072427 (E_RNA) where: Base-Base interactions energy: -592.472 where: short stacking energy: -245.663 Base-Backbone interact. energy: -0.421 local terms energy: -280.179758 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -76.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -835.009708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.009708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.009708 (E_RNA) where: Base-Base interactions energy: -564.378 where: short stacking energy: -243.895 Base-Backbone interact. energy: 0.138 local terms energy: -270.769666 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -54.298 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -79.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -787.439130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.439130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.439130 (E_RNA) where: Base-Base interactions energy: -538.443 where: short stacking energy: -218.254 Base-Backbone interact. energy: -0.560 local terms energy: -248.435783 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -25.645 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -627.398355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.398355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.398355 (E_RNA) where: Base-Base interactions energy: -401.039 where: short stacking energy: -193.444 Base-Backbone interact. energy: -0.344 local terms energy: -226.016088 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -533.987795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.987795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.987795 (E_RNA) where: Base-Base interactions energy: -324.022 where: short stacking energy: -149.204 Base-Backbone interact. energy: 2.413 local terms energy: -212.378976 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -365.099194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.099194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.099194 (E_RNA) where: Base-Base interactions energy: -184.080 where: short stacking energy: -108.233 Base-Backbone interact. energy: 0.661 local terms energy: -181.680272 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -41.405 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -417.358907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.358907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.358907 (E_RNA) where: Base-Base interactions energy: -251.528 where: short stacking energy: -121.068 Base-Backbone interact. energy: -1.955 local terms energy: -163.876183 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -18.622 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: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -283.277707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.277707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.277707 (E_RNA) where: Base-Base interactions energy: -128.931 where: short stacking energy: -81.360 Base-Backbone interact. energy: 0.662 local terms energy: -155.008318 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -937.353297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.353297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.353297 (E_RNA) where: Base-Base interactions energy: -649.747 where: short stacking energy: -263.162 Base-Backbone interact. energy: -0.998 local terms energy: -286.608829 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -81.520 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: 296 Temperature: 0.950000 Total energy: -911.663337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.663337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.663337 (E_RNA) where: Base-Base interactions energy: -628.002 where: short stacking energy: -274.775 Base-Backbone interact. energy: -1.145 local terms energy: -282.516029 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -86.132 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: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -856.597791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.597791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.597791 (E_RNA) where: Base-Base interactions energy: -590.887 where: short stacking energy: -247.542 Base-Backbone interact. energy: -0.318 local terms energy: -265.393226 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -37.063 tors. eta vs tors. theta energy: -74.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -826.468197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.468197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.468197 (E_RNA) where: Base-Base interactions energy: -545.604 where: short stacking energy: -242.000 Base-Backbone interact. energy: 0.196 local terms energy: -281.060795 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -79.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -774.888825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.888825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.888825 (E_RNA) where: Base-Base interactions energy: -538.022 where: short stacking energy: -225.343 Base-Backbone interact. energy: -0.157 local terms energy: -236.709639 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -57.562 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -60.198 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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -617.706709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.706709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.706709 (E_RNA) where: Base-Base interactions energy: -394.355 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.469 local terms energy: -222.882281 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -48.819 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -40.328 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: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -528.076523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.076523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.076523 (E_RNA) where: Base-Base interactions energy: -332.159 where: short stacking energy: -154.643 Base-Backbone interact. energy: 2.682 local terms energy: -198.599489 where: bonds (distance) C4'-P energy: -48.907 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -415.413691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.413691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.413691 (E_RNA) where: Base-Base interactions energy: -230.235 where: short stacking energy: -108.780 Base-Backbone interact. energy: 0.149 local terms energy: -185.327792 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -46.579 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -378.560196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.560196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.560196 (E_RNA) where: Base-Base interactions energy: -201.475 where: short stacking energy: -111.544 Base-Backbone interact. energy: -0.941 local terms energy: -176.144190 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -16.479 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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -241.179941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.179941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.179941 (E_RNA) where: Base-Base interactions energy: -100.551 where: short stacking energy: -54.039 Base-Backbone interact. energy: 3.817 local terms energy: -144.445607 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: 7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -949.506484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.506484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.506484 (E_RNA) where: Base-Base interactions energy: -663.148 where: short stacking energy: -277.491 Base-Backbone interact. energy: -1.589 local terms energy: -284.769233 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -86.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -885.279338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.279338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.279338 (E_RNA) where: Base-Base interactions energy: -609.916 where: short stacking energy: -255.364 Base-Backbone interact. energy: -1.126 local terms energy: -274.236867 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -78.889 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: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -883.749129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.749129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.749129 (E_RNA) where: Base-Base interactions energy: -620.125 where: short stacking energy: -269.751 Base-Backbone interact. energy: -1.299 local terms energy: -262.324297 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -85.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -814.969043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.969043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.969043 (E_RNA) where: Base-Base interactions energy: -558.674 where: short stacking energy: -233.720 Base-Backbone interact. energy: -0.133 local terms energy: -256.162029 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -78.486 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -772.311623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.311623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.311623 (E_RNA) where: Base-Base interactions energy: -536.425 where: short stacking energy: -221.623 Base-Backbone interact. energy: -1.162 local terms energy: -234.724200 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -59.458 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -644.132962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.132962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.132962 (E_RNA) where: Base-Base interactions energy: -433.576 where: short stacking energy: -166.220 Base-Backbone interact. energy: 0.166 local terms energy: -210.722582 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -537.928672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.928672 (E_RNA) where: Base-Base interactions energy: -331.954 where: short stacking energy: -167.178 Base-Backbone interact. energy: 2.634 local terms energy: -208.608933 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -38.165 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -418.665053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.665053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.665053 (E_RNA) where: Base-Base interactions energy: -220.211 where: short stacking energy: -113.554 Base-Backbone interact. energy: -0.012 local terms energy: -198.442245 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -326.262547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.262547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.262547 (E_RNA) where: Base-Base interactions energy: -152.139 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.671 local terms energy: -173.452813 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -9.007 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -227.988512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.988512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.988512 (E_RNA) where: Base-Base interactions energy: -87.323 where: short stacking energy: -60.016 Base-Backbone interact. energy: -0.373 local terms energy: -140.292377 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: 7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -941.109515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.109515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.109515 (E_RNA) where: Base-Base interactions energy: -651.229 where: short stacking energy: -272.630 Base-Backbone interact. energy: -0.687 local terms energy: -289.193827 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -81.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -879.616852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.616852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.616852 (E_RNA) where: Base-Base interactions energy: -601.483 where: short stacking energy: -250.994 Base-Backbone interact. energy: -0.799 local terms energy: -277.335125 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -73.815 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: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -900.205541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.205541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.205541 (E_RNA) where: Base-Base interactions energy: -605.240 where: short stacking energy: -257.418 Base-Backbone interact. energy: -0.217 local terms energy: -294.748726 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -80.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -826.627884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.627884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.627884 (E_RNA) where: Base-Base interactions energy: -559.033 where: short stacking energy: -246.150 Base-Backbone interact. energy: 0.700 local terms energy: -268.294653 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -58.813 flat angles P-C4'-P energy: -38.966 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: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -739.392254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.392254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.392254 (E_RNA) where: Base-Base interactions energy: -494.201 where: short stacking energy: -195.947 Base-Backbone interact. energy: -1.177 local terms energy: -244.014788 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -50.354 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -663.555885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.555885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.555885 (E_RNA) where: Base-Base interactions energy: -442.160 where: short stacking energy: -176.294 Base-Backbone interact. energy: -0.578 local terms energy: -220.818027 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -51.325 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -34.001 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -556.012809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.012809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.012809 (E_RNA) where: Base-Base interactions energy: -351.542 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.475 local terms energy: -203.996404 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -414.807548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.807548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.807548 (E_RNA) where: Base-Base interactions energy: -226.515 where: short stacking energy: -123.753 Base-Backbone interact. energy: -1.942 local terms energy: -186.350846 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -23.417 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -315.802632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.802632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.802632 (E_RNA) where: Base-Base interactions energy: -150.814 where: short stacking energy: -87.399 Base-Backbone interact. energy: -1.305 local terms energy: -163.683796 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -2.035 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: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -264.209151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.209151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.209151 (E_RNA) where: Base-Base interactions energy: -127.495 where: short stacking energy: -75.425 Base-Backbone interact. energy: 0.239 local terms energy: -136.953216 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -48.003 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: 8.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -943.466545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.466545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.466545 (E_RNA) where: Base-Base interactions energy: -666.962 where: short stacking energy: -281.735 Base-Backbone interact. energy: -1.336 local terms energy: -275.168776 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -85.156 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -902.784797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.784797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.784797 (E_RNA) where: Base-Base interactions energy: -614.096 where: short stacking energy: -279.415 Base-Backbone interact. energy: -0.264 local terms energy: -288.425080 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -87.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -866.428425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.428425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.428425 (E_RNA) where: Base-Base interactions energy: -601.922 where: short stacking energy: -240.955 Base-Backbone interact. energy: 0.079 local terms energy: -264.585569 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -74.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -811.621706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.621706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.621706 (E_RNA) where: Base-Base interactions energy: -553.481 where: short stacking energy: -240.031 Base-Backbone interact. energy: -0.473 local terms energy: -257.667678 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -56.895 flat angles P-C4'-P energy: -27.833 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -746.533907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.533907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.533907 (E_RNA) where: Base-Base interactions energy: -518.175 where: short stacking energy: -203.641 Base-Backbone interact. energy: 4.663 local terms energy: -233.021204 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -52.464 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -56.785 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: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -626.206964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.206964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.206964 (E_RNA) where: Base-Base interactions energy: -412.134 where: short stacking energy: -171.524 Base-Backbone interact. energy: -2.057 local terms energy: -212.015963 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -555.300115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.300115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.300115 (E_RNA) where: Base-Base interactions energy: -337.011 where: short stacking energy: -139.391 Base-Backbone interact. energy: 3.487 local terms energy: -221.775751 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -29.815 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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -366.817615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.817615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.817615 (E_RNA) where: Base-Base interactions energy: -196.184 where: short stacking energy: -112.031 Base-Backbone interact. energy: -0.071 local terms energy: -170.562846 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -320.593903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.593903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.593903 (E_RNA) where: Base-Base interactions energy: -173.438 where: short stacking energy: -91.395 Base-Backbone interact. energy: -0.006 local terms energy: -147.150579 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -6.813 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -257.352123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.352123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.352123 (E_RNA) where: Base-Base interactions energy: -121.060 where: short stacking energy: -68.396 Base-Backbone interact. energy: 0.737 local terms energy: -137.029102 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -52.777 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: 4.902 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -946.379089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.379089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.379089 (E_RNA) where: Base-Base interactions energy: -655.421 where: short stacking energy: -272.855 Base-Backbone interact. energy: -0.407 local terms energy: -290.550905 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -85.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -888.160959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.160959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.160959 (E_RNA) where: Base-Base interactions energy: -616.048 where: short stacking energy: -263.503 Base-Backbone interact. energy: -0.191 local terms energy: -271.921577 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -73.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -861.224461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.224461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.224461 (E_RNA) where: Base-Base interactions energy: -591.573 where: short stacking energy: -244.323 Base-Backbone interact. energy: -0.165 local terms energy: -269.486304 where: bonds (distance) C4'-P energy: -48.036 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -60.983 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -76.788 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -819.528700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.528700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.528700 (E_RNA) where: Base-Base interactions energy: -562.485 where: short stacking energy: -242.317 Base-Backbone interact. energy: -0.406 local terms energy: -256.637540 where: bonds (distance) C4'-P energy: -48.272 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -64.925 flat angles P-C4'-P energy: -29.420 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -733.945754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.945754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.945754 (E_RNA) where: Base-Base interactions energy: -493.543 where: short stacking energy: -213.229 Base-Backbone interact. energy: -1.174 local terms energy: -239.228851 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -621.395591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.395591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.395591 (E_RNA) where: Base-Base interactions energy: -412.411 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.988 local terms energy: -207.996381 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -37.878 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: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -556.911346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.911346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.911346 (E_RNA) where: Base-Base interactions energy: -357.447 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.381 local terms energy: -199.083526 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -22.190 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: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -381.028570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.028570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.028570 (E_RNA) where: Base-Base interactions energy: -204.623 where: short stacking energy: -120.629 Base-Backbone interact. energy: -0.590 local terms energy: -175.814968 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -12.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -336.561457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.561457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.561457 (E_RNA) where: Base-Base interactions energy: -192.332 where: short stacking energy: -101.751 Base-Backbone interact. energy: -0.488 local terms energy: -143.741220 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -241.294323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.294323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.294323 (E_RNA) where: Base-Base interactions energy: -71.029 where: short stacking energy: -51.185 Base-Backbone interact. energy: -1.086 local terms energy: -169.179171 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: 4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -950.833609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.833609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.833609 (E_RNA) where: Base-Base interactions energy: -660.593 where: short stacking energy: -283.069 Base-Backbone interact. energy: 0.190 local terms energy: -290.430623 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -64.645 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -84.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -885.062653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.062653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.062653 (E_RNA) where: Base-Base interactions energy: -610.689 where: short stacking energy: -249.235 Base-Backbone interact. energy: 0.371 local terms energy: -274.744149 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -52.290 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -887.409509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.409509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.409509 (E_RNA) where: Base-Base interactions energy: -601.700 where: short stacking energy: -264.075 Base-Backbone interact. energy: -1.136 local terms energy: -284.574294 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -807.485340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.485340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.485340 (E_RNA) where: Base-Base interactions energy: -548.997 where: short stacking energy: -230.387 Base-Backbone interact. energy: 0.100 local terms energy: -258.588520 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -71.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -740.820081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.820081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.820081 (E_RNA) where: Base-Base interactions energy: -507.984 where: short stacking energy: -209.373 Base-Backbone interact. energy: 2.239 local terms energy: -235.075418 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -598.091796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.091796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.091796 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -178.198 Base-Backbone interact. energy: -0.362 local terms energy: -216.752709 where: bonds (distance) C4'-P energy: -51.736 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -560.514274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.514274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.514274 (E_RNA) where: Base-Base interactions energy: -363.565 where: short stacking energy: -153.298 Base-Backbone interact. energy: -1.139 local terms energy: -195.810489 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -26.818 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: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -338.658845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.658845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.658845 (E_RNA) where: Base-Base interactions energy: -194.206 where: short stacking energy: -91.634 Base-Backbone interact. energy: 0.242 local terms energy: -144.695207 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -326.261474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.261474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.261474 (E_RNA) where: Base-Base interactions energy: -169.982 where: short stacking energy: -91.008 Base-Backbone interact. energy: 0.570 local terms energy: -156.849387 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -34.051 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: 301 Temperature: 1.350000 Total energy: -239.678880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.678880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.678880 (E_RNA) where: Base-Base interactions energy: -87.991 where: short stacking energy: -65.612 Base-Backbone interact. energy: 1.377 local terms energy: -153.064657 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -0.136 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: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -954.562470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.562470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.562470 (E_RNA) where: Base-Base interactions energy: -671.160 where: short stacking energy: -284.446 Base-Backbone interact. energy: -1.743 local terms energy: -281.659373 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -84.894 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -893.866781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.866781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.866781 (E_RNA) where: Base-Base interactions energy: -620.614 where: short stacking energy: -262.397 Base-Backbone interact. energy: -0.434 local terms energy: -272.818403 where: bonds (distance) C4'-P energy: -54.644 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -80.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -903.427068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.427068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.427068 (E_RNA) where: Base-Base interactions energy: -624.109 where: short stacking energy: -281.646 Base-Backbone interact. energy: -0.190 local terms energy: -279.128405 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -55.198 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -82.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -835.469526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.469526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.469526 (E_RNA) where: Base-Base interactions energy: -575.797 where: short stacking energy: -244.709 Base-Backbone interact. energy: -0.838 local terms energy: -258.835111 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -58.673 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -73.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -698.522496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.522496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.522496 (E_RNA) where: Base-Base interactions energy: -477.606 where: short stacking energy: -197.418 Base-Backbone interact. energy: -0.595 local terms energy: -220.320982 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -43.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -600.009346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.009346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.009346 (E_RNA) where: Base-Base interactions energy: -394.475 where: short stacking energy: -172.315 Base-Backbone interact. energy: -1.881 local terms energy: -203.652875 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -538.942761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.942761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.942761 (E_RNA) where: Base-Base interactions energy: -344.175 where: short stacking energy: -139.506 Base-Backbone interact. energy: -2.225 local terms energy: -192.543169 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -31.689 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -350.501682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.501682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.501682 (E_RNA) where: Base-Base interactions energy: -179.732 where: short stacking energy: -98.638 Base-Backbone interact. energy: 2.970 local terms energy: -173.739384 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -52.186 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -2.222 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: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -330.928904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.928904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.928904 (E_RNA) where: Base-Base interactions energy: -154.447 where: short stacking energy: -91.739 Base-Backbone interact. energy: 1.690 local terms energy: -178.172319 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -17.636 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: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -272.599450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.599450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.599450 (E_RNA) where: Base-Base interactions energy: -133.275 where: short stacking energy: -85.270 Base-Backbone interact. energy: -0.453 local terms energy: -138.871939 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -942.459781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.459781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.459781 (E_RNA) where: Base-Base interactions energy: -657.342 where: short stacking energy: -279.881 Base-Backbone interact. energy: -2.742 local terms energy: -282.375978 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -61.464 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -83.301 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: 303 Temperature: 0.950000 Total energy: -919.791247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.791247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.791247 (E_RNA) where: Base-Base interactions energy: -627.826 where: short stacking energy: -283.437 Base-Backbone interact. energy: -0.684 local terms energy: -291.281613 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -51.782 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -88.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -869.752728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.752728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.752728 (E_RNA) where: Base-Base interactions energy: -611.939 where: short stacking energy: -245.512 Base-Backbone interact. energy: -0.457 local terms energy: -257.356672 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -72.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -825.440200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.440200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.440200 (E_RNA) where: Base-Base interactions energy: -569.274 where: short stacking energy: -239.774 Base-Backbone interact. energy: -0.857 local terms energy: -255.309417 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -57.440 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -77.353 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -728.429467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.429467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.429467 (E_RNA) where: Base-Base interactions energy: -494.182 where: short stacking energy: -197.686 Base-Backbone interact. energy: 0.093 local terms energy: -234.339624 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -581.726698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.726698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.726698 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.275 local terms energy: -201.610108 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -543.988028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.988028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.988028 (E_RNA) where: Base-Base interactions energy: -357.130 where: short stacking energy: -176.618 Base-Backbone interact. energy: -0.352 local terms energy: -186.505952 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -362.123219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.123219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.123219 (E_RNA) where: Base-Base interactions energy: -204.358 where: short stacking energy: -106.602 Base-Backbone interact. energy: -1.694 local terms energy: -156.071751 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -331.056846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.056846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.056846 (E_RNA) where: Base-Base interactions energy: -155.042 where: short stacking energy: -85.631 Base-Backbone interact. energy: 1.409 local terms energy: -177.423581 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -217.919062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.919062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.919062 (E_RNA) where: Base-Base interactions energy: -81.356 where: short stacking energy: -51.434 Base-Backbone interact. energy: -0.074 local terms energy: -136.488985 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: 0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -926.673937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.673937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.673937 (E_RNA) where: Base-Base interactions energy: -631.342 where: short stacking energy: -281.612 Base-Backbone interact. energy: -0.540 local terms energy: -294.792598 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -55.002 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -87.447 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -937.590153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.590153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.590153 (E_RNA) where: Base-Base interactions energy: -638.584 where: short stacking energy: -259.728 Base-Backbone interact. energy: -1.395 local terms energy: -297.610980 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -59.314 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -82.992 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: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -868.301875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.301875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.301875 (E_RNA) where: Base-Base interactions energy: -626.493 where: short stacking energy: -257.041 Base-Backbone interact. energy: -0.360 local terms energy: -241.449211 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -71.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -847.390110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.390110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.390110 (E_RNA) where: Base-Base interactions energy: -587.102 where: short stacking energy: -238.035 Base-Backbone interact. energy: 0.009 local terms energy: -260.297786 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -61.391 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -75.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -723.273578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.273578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.273578 (E_RNA) where: Base-Base interactions energy: -508.104 where: short stacking energy: -194.224 Base-Backbone interact. energy: -0.304 local terms energy: -214.865474 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -606.504897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.504897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.504897 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -160.807 Base-Backbone interact. energy: -2.184 local terms energy: -209.800970 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -524.511820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.511820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.511820 (E_RNA) where: Base-Base interactions energy: -318.791 where: short stacking energy: -144.403 Base-Backbone interact. energy: 0.370 local terms energy: -206.090494 where: bonds (distance) C4'-P energy: -52.283 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -330.922776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.922776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.922776 (E_RNA) where: Base-Base interactions energy: -161.222 where: short stacking energy: -89.501 Base-Backbone interact. energy: -0.528 local terms energy: -169.172899 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -49.572 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -7.250 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -320.623425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.623425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.623425 (E_RNA) where: Base-Base interactions energy: -158.634 where: short stacking energy: -95.285 Base-Backbone interact. energy: -1.007 local terms energy: -160.983145 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -8.905 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: 304 Temperature: 1.350000 Total energy: -224.543342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.543342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.543342 (E_RNA) where: Base-Base interactions energy: -78.868 where: short stacking energy: -58.628 Base-Backbone interact. energy: 0.492 local terms energy: -146.167139 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: 10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -931.874603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.874603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.874603 (E_RNA) where: Base-Base interactions energy: -641.401 where: short stacking energy: -263.537 Base-Backbone interact. energy: -0.422 local terms energy: -290.051454 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -55.290 flat angles C4'-P-C4' energy: -64.268 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -87.197 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: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -883.841687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.841687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.841687 (E_RNA) where: Base-Base interactions energy: -626.152 where: short stacking energy: -258.190 Base-Backbone interact. energy: -0.250 local terms energy: -257.439065 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -918.364267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.364267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.364267 (E_RNA) where: Base-Base interactions energy: -637.108 where: short stacking energy: -263.668 Base-Backbone interact. energy: -1.515 local terms energy: -279.741404 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -60.708 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -85.683 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -857.361812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.361812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.361812 (E_RNA) where: Base-Base interactions energy: -592.324 where: short stacking energy: -266.813 Base-Backbone interact. energy: 0.536 local terms energy: -265.574422 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -79.361 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -755.869532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.869532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.869532 (E_RNA) where: Base-Base interactions energy: -509.140 where: short stacking energy: -229.366 Base-Backbone interact. energy: -0.374 local terms energy: -246.356037 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -615.003027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.003027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.003027 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -183.242 Base-Backbone interact. energy: -0.090 local terms energy: -203.443785 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -549.746734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.746734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.746734 (E_RNA) where: Base-Base interactions energy: -351.580 where: short stacking energy: -163.994 Base-Backbone interact. energy: 4.573 local terms energy: -202.739164 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -327.900763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.900763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.900763 (E_RNA) where: Base-Base interactions energy: -166.186 where: short stacking energy: -108.872 Base-Backbone interact. energy: -0.758 local terms energy: -160.956658 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -11.799 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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -284.977653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.977653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.977653 (E_RNA) where: Base-Base interactions energy: -130.949 where: short stacking energy: -76.532 Base-Backbone interact. energy: -0.479 local terms energy: -153.548901 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -231.712022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.712022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.712022 (E_RNA) where: Base-Base interactions energy: -65.063 where: short stacking energy: -48.431 Base-Backbone interact. energy: 2.127 local terms energy: -168.775697 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -940.563272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.563272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.563272 (E_RNA) where: Base-Base interactions energy: -655.824 where: short stacking energy: -287.047 Base-Backbone interact. energy: -0.521 local terms energy: -284.218351 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -89.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -894.886032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.886032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.886032 (E_RNA) where: Base-Base interactions energy: -616.161 where: short stacking energy: -248.607 Base-Backbone interact. energy: -1.116 local terms energy: -277.608096 where: bonds (distance) C4'-P energy: -52.095 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -46.194 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -899.725159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.725159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.725159 (E_RNA) where: Base-Base interactions energy: -633.385 where: short stacking energy: -278.995 Base-Backbone interact. energy: -1.140 local terms energy: -265.200014 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -78.436 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: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -870.444782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.444782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.444782 (E_RNA) where: Base-Base interactions energy: -594.165 where: short stacking energy: -235.781 Base-Backbone interact. energy: 0.780 local terms energy: -277.059630 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -57.372 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -745.945393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.945393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.945393 (E_RNA) where: Base-Base interactions energy: -515.659 where: short stacking energy: -222.065 Base-Backbone interact. energy: -0.636 local terms energy: -229.650349 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -59.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -602.535959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.535959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.535959 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -175.252 Base-Backbone interact. energy: -0.134 local terms energy: -198.830576 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -40.582 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: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -520.422307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.422307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.422307 (E_RNA) where: Base-Base interactions energy: -338.392 where: short stacking energy: -151.104 Base-Backbone interact. energy: -1.490 local terms energy: -180.540401 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -345.890190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.890190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.890190 (E_RNA) where: Base-Base interactions energy: -172.753 where: short stacking energy: -108.651 Base-Backbone interact. energy: -0.287 local terms energy: -172.850051 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -235.710027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.710027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.710027 (E_RNA) where: Base-Base interactions energy: -82.206 where: short stacking energy: -67.386 Base-Backbone interact. energy: 3.024 local terms energy: -156.527168 where: bonds (distance) C4'-P energy: -42.732 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -0.259 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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -294.868395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.868395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.868395 (E_RNA) where: Base-Base interactions energy: -132.852 where: short stacking energy: -76.580 Base-Backbone interact. energy: -0.868 local terms energy: -161.148170 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -940.739251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.739251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.739251 (E_RNA) where: Base-Base interactions energy: -650.701 where: short stacking energy: -283.784 Base-Backbone interact. energy: -0.403 local terms energy: -289.635318 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -63.375 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -85.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -896.026465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.026465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.026465 (E_RNA) where: Base-Base interactions energy: -620.350 where: short stacking energy: -258.881 Base-Backbone interact. energy: 1.603 local terms energy: -277.278929 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -75.688 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: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -907.133651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.133651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.133651 (E_RNA) where: Base-Base interactions energy: -632.831 where: short stacking energy: -263.116 Base-Backbone interact. energy: -0.370 local terms energy: -273.931817 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -55.990 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -78.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -849.093670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.093670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.093670 (E_RNA) where: Base-Base interactions energy: -595.839 where: short stacking energy: -258.519 Base-Backbone interact. energy: -1.819 local terms energy: -251.434808 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -43.049 tors. eta vs tors. theta energy: -78.225 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: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -706.293153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.293153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.293153 (E_RNA) where: Base-Base interactions energy: -486.640 where: short stacking energy: -190.944 Base-Backbone interact. energy: -0.875 local terms energy: -218.777867 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -607.514159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.514159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.514159 (E_RNA) where: Base-Base interactions energy: -398.474 where: short stacking energy: -178.615 Base-Backbone interact. energy: -0.554 local terms energy: -208.486706 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -36.785 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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -524.222176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.222176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.222176 (E_RNA) where: Base-Base interactions energy: -319.560 where: short stacking energy: -142.721 Base-Backbone interact. energy: -0.997 local terms energy: -203.665215 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -348.227901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.227901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.227901 (E_RNA) where: Base-Base interactions energy: -164.315 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.654 local terms energy: -183.258559 where: bonds (distance) C4'-P energy: -48.016 bonds (distance) P-C4' energy: -57.489 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -13.623 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: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -234.627287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.627287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.627287 (E_RNA) where: Base-Base interactions energy: -91.126 where: short stacking energy: -56.567 Base-Backbone interact. energy: -2.917 local terms energy: -140.585022 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: 19.192 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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -309.450843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.450843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.450843 (E_RNA) where: Base-Base interactions energy: -154.427 where: short stacking energy: -98.092 Base-Backbone interact. energy: 5.199 local terms energy: -160.223490 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -2.004 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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -935.690757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.690757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.690757 (E_RNA) where: Base-Base interactions energy: -635.058 where: short stacking energy: -283.751 Base-Backbone interact. energy: -0.466 local terms energy: -300.167290 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -85.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -903.993876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.993876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.993876 (E_RNA) where: Base-Base interactions energy: -631.211 where: short stacking energy: -247.688 Base-Backbone interact. energy: 0.831 local terms energy: -273.613671 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -74.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -887.419560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.419560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.419560 (E_RNA) where: Base-Base interactions energy: -605.998 where: short stacking energy: -248.035 Base-Backbone interact. energy: 0.371 local terms energy: -281.793012 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -77.904 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: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -840.326828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.326828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.326828 (E_RNA) where: Base-Base interactions energy: -567.227 where: short stacking energy: -239.800 Base-Backbone interact. energy: -0.708 local terms energy: -272.392059 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -74.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -775.840352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.840352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.840352 (E_RNA) where: Base-Base interactions energy: -539.456 where: short stacking energy: -218.505 Base-Backbone interact. energy: -1.737 local terms energy: -234.646891 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -57.672 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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -612.328647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.328647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.328647 (E_RNA) where: Base-Base interactions energy: -387.881 where: short stacking energy: -166.308 Base-Backbone interact. energy: -1.273 local terms energy: -223.174415 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -527.863091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.863091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.863091 (E_RNA) where: Base-Base interactions energy: -330.338 where: short stacking energy: -145.263 Base-Backbone interact. energy: 0.380 local terms energy: -197.905008 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -398.180512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.180512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.180512 (E_RNA) where: Base-Base interactions energy: -218.536 where: short stacking energy: -112.332 Base-Backbone interact. energy: 2.046 local terms energy: -181.690641 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -353.867305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.867305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.867305 (E_RNA) where: Base-Base interactions energy: -194.758 where: short stacking energy: -107.243 Base-Backbone interact. energy: -1.156 local terms energy: -157.953251 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -11.014 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -252.661077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.661077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.661077 (E_RNA) where: Base-Base interactions energy: -86.318 where: short stacking energy: -81.782 Base-Backbone interact. energy: 1.128 local terms energy: -167.471264 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -31.975 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: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -949.681410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.681410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.681410 (E_RNA) where: Base-Base interactions energy: -653.208 where: short stacking energy: -302.009 Base-Backbone interact. energy: -0.581 local terms energy: -295.891837 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -61.353 flat angles P-C4'-P energy: -41.646 tors. eta vs tors. theta energy: -89.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -908.810514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.810514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.810514 (E_RNA) where: Base-Base interactions energy: -637.938 where: short stacking energy: -270.604 Base-Backbone interact. energy: -0.365 local terms energy: -270.508146 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -78.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -874.102243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.102243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.102243 (E_RNA) where: Base-Base interactions energy: -614.068 where: short stacking energy: -244.683 Base-Backbone interact. energy: -0.608 local terms energy: -259.426267 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -73.128 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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -878.902786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.902786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.902786 (E_RNA) where: Base-Base interactions energy: -598.007 where: short stacking energy: -250.209 Base-Backbone interact. energy: -1.246 local terms energy: -279.650064 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -76.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -766.538698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.538698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.538698 (E_RNA) where: Base-Base interactions energy: -522.287 where: short stacking energy: -200.839 Base-Backbone interact. energy: -0.938 local terms energy: -243.314257 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -548.341867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.341867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.341867 (E_RNA) where: Base-Base interactions energy: -349.949 where: short stacking energy: -153.142 Base-Backbone interact. energy: 0.541 local terms energy: -198.933560 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -35.863 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: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -603.002030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.002030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.002030 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -161.288 Base-Backbone interact. energy: 0.392 local terms energy: -193.102339 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -353.199216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.199216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.199216 (E_RNA) where: Base-Base interactions energy: -197.187 where: short stacking energy: -101.452 Base-Backbone interact. energy: -2.274 local terms energy: -153.738397 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -15.336 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: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -374.157336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.157336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.157336 (E_RNA) where: Base-Base interactions energy: -192.997 where: short stacking energy: -95.295 Base-Backbone interact. energy: -1.995 local terms energy: -179.165569 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -228.283004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.283004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.283004 (E_RNA) where: Base-Base interactions energy: -87.360 where: short stacking energy: -50.422 Base-Backbone interact. energy: 1.053 local terms energy: -141.976085 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: 8.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -922.269330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.269330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.269330 (E_RNA) where: Base-Base interactions energy: -623.958 where: short stacking energy: -267.713 Base-Backbone interact. energy: -0.412 local terms energy: -297.898954 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -52.752 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -47.973 tors. eta vs tors. theta energy: -87.562 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: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -911.845688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.845688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.845688 (E_RNA) where: Base-Base interactions energy: -627.938 where: short stacking energy: -269.140 Base-Backbone interact. energy: -0.568 local terms energy: -283.339244 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -86.614 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: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -877.785652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.785652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.785652 (E_RNA) where: Base-Base interactions energy: -612.454 where: short stacking energy: -240.839 Base-Backbone interact. energy: -1.739 local terms energy: -263.592731 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -71.954 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -862.697128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.697128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.697128 (E_RNA) where: Base-Base interactions energy: -598.835 where: short stacking energy: -247.577 Base-Backbone interact. energy: -0.775 local terms energy: -263.086782 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -52.963 flat angles C4'-P-C4' energy: -54.782 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -76.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -769.359949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.359949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.359949 (E_RNA) where: Base-Base interactions energy: -523.223 where: short stacking energy: -222.638 Base-Backbone interact. energy: -0.440 local terms energy: -245.696532 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -44.726 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -553.860024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.860024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.860024 (E_RNA) where: Base-Base interactions energy: -350.672 where: short stacking energy: -142.016 Base-Backbone interact. energy: 0.263 local terms energy: -203.450959 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -30.963 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: 310 Temperature: 1.200000 Total energy: -604.583510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.583510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.583510 (E_RNA) where: Base-Base interactions energy: -400.378 where: short stacking energy: -179.630 Base-Backbone interact. energy: 2.057 local terms energy: -206.263460 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -32.103 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: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -337.613968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.613968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.613968 (E_RNA) where: Base-Base interactions energy: -180.106 where: short stacking energy: -93.409 Base-Backbone interact. energy: 0.175 local terms energy: -157.682797 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -332.138681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.138681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.138681 (E_RNA) where: Base-Base interactions energy: -174.396 where: short stacking energy: -93.162 Base-Backbone interact. energy: -0.193 local terms energy: -157.549931 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -27.369 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -243.478096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.478096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.478096 (E_RNA) where: Base-Base interactions energy: -80.040 where: short stacking energy: -69.742 Base-Backbone interact. energy: -0.341 local terms energy: -163.096654 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -57.628 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -17.792 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: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -934.423457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.423457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.423457 (E_RNA) where: Base-Base interactions energy: -645.097 where: short stacking energy: -293.224 Base-Backbone interact. energy: -0.252 local terms energy: -289.074215 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -54.823 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -90.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -921.939438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.939438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.939438 (E_RNA) where: Base-Base interactions energy: -634.471 where: short stacking energy: -260.048 Base-Backbone interact. energy: -1.858 local terms energy: -285.610452 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -80.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -892.513854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.513854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.513854 (E_RNA) where: Base-Base interactions energy: -623.906 where: short stacking energy: -261.411 Base-Backbone interact. energy: -1.004 local terms energy: -267.603459 where: bonds (distance) C4'-P energy: -55.611 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -76.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -857.248275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.248275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.248275 (E_RNA) where: Base-Base interactions energy: -597.661 where: short stacking energy: -238.471 Base-Backbone interact. energy: -1.005 local terms energy: -258.582457 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -77.864 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: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -758.583540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.583540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.583540 (E_RNA) where: Base-Base interactions energy: -512.495 where: short stacking energy: -207.001 Base-Backbone interact. energy: 0.910 local terms energy: -246.998577 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -610.953959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.953959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.953959 (E_RNA) where: Base-Base interactions energy: -398.532 where: short stacking energy: -178.950 Base-Backbone interact. energy: -0.769 local terms energy: -211.653481 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -536.151769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.151769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.151769 (E_RNA) where: Base-Base interactions energy: -350.804 where: short stacking energy: -151.263 Base-Backbone interact. energy: -1.217 local terms energy: -184.131286 where: bonds (distance) C4'-P energy: -41.714 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -27.152 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: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -424.881404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.881404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.881404 (E_RNA) where: Base-Base interactions energy: -259.478 where: short stacking energy: -138.369 Base-Backbone interact. energy: 1.361 local terms energy: -166.764863 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -359.033010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.033010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.033010 (E_RNA) where: Base-Base interactions energy: -217.039 where: short stacking energy: -93.501 Base-Backbone interact. energy: -2.888 local terms energy: -139.106438 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -23.716 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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -268.424292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.424292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.424292 (E_RNA) where: Base-Base interactions energy: -110.626 where: short stacking energy: -67.110 Base-Backbone interact. energy: 1.523 local terms energy: -159.321446 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: 0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -940.772327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.772327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.772327 (E_RNA) where: Base-Base interactions energy: -655.127 where: short stacking energy: -281.043 Base-Backbone interact. energy: -0.054 local terms energy: -285.591448 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -80.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -914.098524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.098524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.098524 (E_RNA) where: Base-Base interactions energy: -627.995 where: short stacking energy: -283.300 Base-Backbone interact. energy: 1.209 local terms energy: -287.312696 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -64.036 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -86.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -872.383977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.383977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.383977 (E_RNA) where: Base-Base interactions energy: -600.272 where: short stacking energy: -254.200 Base-Backbone interact. energy: -0.209 local terms energy: -271.902408 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -39.102 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: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -843.107107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.107107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.107107 (E_RNA) where: Base-Base interactions energy: -585.310 where: short stacking energy: -244.435 Base-Backbone interact. energy: 0.709 local terms energy: -258.506147 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -75.297 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -754.454505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.454505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.454505 (E_RNA) where: Base-Base interactions energy: -535.964 where: short stacking energy: -221.723 Base-Backbone interact. energy: -0.488 local terms energy: -218.002013 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -39.250 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -56.882 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: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -608.370898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.370898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.370898 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -150.306 Base-Backbone interact. energy: -1.005 local terms energy: -231.291956 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -37.247 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: 312 Temperature: 1.200000 Total energy: -545.980764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.980764 (E_RNA) where: Base-Base interactions energy: -342.345 where: short stacking energy: -143.231 Base-Backbone interact. energy: 1.294 local terms energy: -204.929199 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -33.817 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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -449.295491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.295491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.295491 (E_RNA) where: Base-Base interactions energy: -272.207 where: short stacking energy: -126.089 Base-Backbone interact. energy: 0.614 local terms energy: -177.702908 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -383.468945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.468945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.468945 (E_RNA) where: Base-Base interactions energy: -215.169 where: short stacking energy: -98.516 Base-Backbone interact. energy: 0.295 local terms energy: -168.595501 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -284.651672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.651672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.651672 (E_RNA) where: Base-Base interactions energy: -128.470 where: short stacking energy: -88.832 Base-Backbone interact. energy: -0.140 local terms energy: -156.041537 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -54.385 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -9.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -934.286513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.286513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.286513 (E_RNA) where: Base-Base interactions energy: -637.425 where: short stacking energy: -281.439 Base-Backbone interact. energy: -0.902 local terms energy: -295.959137 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -58.094 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -81.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -916.470887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.470887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.470887 (E_RNA) where: Base-Base interactions energy: -625.246 where: short stacking energy: -260.362 Base-Backbone interact. energy: -1.137 local terms energy: -290.088627 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -43.088 tors. eta vs tors. theta energy: -80.032 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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -877.431003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.431003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.431003 (E_RNA) where: Base-Base interactions energy: -597.144 where: short stacking energy: -245.191 Base-Backbone interact. energy: -0.623 local terms energy: -279.664402 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -79.867 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -846.467170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.467170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.467170 (E_RNA) where: Base-Base interactions energy: -589.890 where: short stacking energy: -235.374 Base-Backbone interact. energy: -0.368 local terms energy: -256.209212 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -58.276 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -70.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -735.476145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.476145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.476145 (E_RNA) where: Base-Base interactions energy: -479.561 where: short stacking energy: -202.206 Base-Backbone interact. energy: -1.976 local terms energy: -253.938538 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -36.803 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: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -601.952494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.952494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.952494 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -149.009 Base-Backbone interact. energy: -1.140 local terms energy: -221.769024 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -560.489024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.489024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.489024 (E_RNA) where: Base-Base interactions energy: -352.545 where: short stacking energy: -154.481 Base-Backbone interact. energy: 1.281 local terms energy: -209.225441 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -423.110919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.110919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.110919 (E_RNA) where: Base-Base interactions energy: -239.049 where: short stacking energy: -116.268 Base-Backbone interact. energy: -1.128 local terms energy: -182.933970 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -15.381 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: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -361.673182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.673182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.673182 (E_RNA) where: Base-Base interactions energy: -214.046 where: short stacking energy: -104.795 Base-Backbone interact. energy: 2.316 local terms energy: -149.942934 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -282.592950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.592950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.592950 (E_RNA) where: Base-Base interactions energy: -140.406 where: short stacking energy: -93.198 Base-Backbone interact. energy: 2.697 local terms energy: -144.883532 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: 2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -921.368205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.368205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.368205 (E_RNA) where: Base-Base interactions energy: -620.323 where: short stacking energy: -283.556 Base-Backbone interact. energy: -0.959 local terms energy: -300.085419 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -62.292 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -88.799 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -912.845180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.845180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.845180 (E_RNA) where: Base-Base interactions energy: -630.281 where: short stacking energy: -268.943 Base-Backbone interact. energy: -1.843 local terms energy: -280.721176 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -74.449 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: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -849.762137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.762137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.762137 (E_RNA) where: Base-Base interactions energy: -595.507 where: short stacking energy: -238.884 Base-Backbone interact. energy: 0.211 local terms energy: -254.466292 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -70.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -826.072248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.072248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.072248 (E_RNA) where: Base-Base interactions energy: -587.777 where: short stacking energy: -235.826 Base-Backbone interact. energy: 0.342 local terms energy: -238.636588 where: bonds (distance) C4'-P energy: -53.438 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -65.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -749.021838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.021838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.021838 (E_RNA) where: Base-Base interactions energy: -512.388 where: short stacking energy: -204.654 Base-Backbone interact. energy: -1.122 local terms energy: -235.511834 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -54.556 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -637.684536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.684536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.684536 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -176.364 Base-Backbone interact. energy: 0.027 local terms energy: -227.352725 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -538.039550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.039550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.039550 (E_RNA) where: Base-Base interactions energy: -344.068 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.248 local terms energy: -193.723948 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -423.151087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.151087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.151087 (E_RNA) where: Base-Base interactions energy: -246.320 where: short stacking energy: -111.966 Base-Backbone interact. energy: 2.823 local terms energy: -179.654184 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -29.591 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: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -334.610186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.610186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.610186 (E_RNA) where: Base-Base interactions energy: -170.743 where: short stacking energy: -85.901 Base-Backbone interact. energy: -1.846 local terms energy: -162.021802 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -46.029 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -248.278150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.278150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.278150 (E_RNA) where: Base-Base interactions energy: -100.586 where: short stacking energy: -70.600 Base-Backbone interact. energy: -1.122 local terms energy: -146.569448 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: 8.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -923.004084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.004084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.004084 (E_RNA) where: Base-Base interactions energy: -641.995 where: short stacking energy: -285.537 Base-Backbone interact. energy: -0.372 local terms energy: -280.637550 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -88.185 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: 315 Temperature: 0.950000 Total energy: -882.691894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.691894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.691894 (E_RNA) where: Base-Base interactions energy: -605.889 where: short stacking energy: -250.205 Base-Backbone interact. energy: 0.418 local terms energy: -277.221291 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -61.153 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -77.316 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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -900.026728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.026728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.026728 (E_RNA) where: Base-Base interactions energy: -623.300 where: short stacking energy: -267.275 Base-Backbone interact. energy: -1.042 local terms energy: -275.684619 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -56.808 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -79.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -842.442204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.442204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.442204 (E_RNA) where: Base-Base interactions energy: -598.202 where: short stacking energy: -241.094 Base-Backbone interact. energy: 0.749 local terms energy: -244.989402 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -67.493 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -753.888197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.888197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.888197 (E_RNA) where: Base-Base interactions energy: -524.088 where: short stacking energy: -214.790 Base-Backbone interact. energy: -0.587 local terms energy: -229.213282 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -58.907 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -623.773945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.773945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.773945 (E_RNA) where: Base-Base interactions energy: -393.836 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.699 local terms energy: -229.238602 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -540.461601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.461601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.461601 (E_RNA) where: Base-Base interactions energy: -323.155 where: short stacking energy: -139.694 Base-Backbone interact. energy: -2.060 local terms energy: -215.246551 where: bonds (distance) C4'-P energy: -53.303 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -517.082785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.082785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.082785 (E_RNA) where: Base-Base interactions energy: -315.549 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.360 local terms energy: -201.173836 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -57.212 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -326.367014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.367014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.367014 (E_RNA) where: Base-Base interactions energy: -161.442 where: short stacking energy: -93.819 Base-Backbone interact. energy: -0.521 local terms energy: -164.404366 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: 0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -249.747456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.747456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.747456 (E_RNA) where: Base-Base interactions energy: -124.681 where: short stacking energy: -88.148 Base-Backbone interact. energy: 5.539 local terms energy: -130.605533 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -940.662453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.662453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.662453 (E_RNA) where: Base-Base interactions energy: -631.299 where: short stacking energy: -270.738 Base-Backbone interact. energy: -0.534 local terms energy: -308.829651 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -61.663 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -87.531 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: 316 Temperature: 0.950000 Total energy: -864.317925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.317925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.317925 (E_RNA) where: Base-Base interactions energy: -592.385 where: short stacking energy: -253.127 Base-Backbone interact. energy: 0.936 local terms energy: -272.868891 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -58.276 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -75.904 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -890.339178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.339178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.339178 (E_RNA) where: Base-Base interactions energy: -627.883 where: short stacking energy: -260.317 Base-Backbone interact. energy: -0.331 local terms energy: -262.125988 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -61.146 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -71.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -847.361093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.361093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.361093 (E_RNA) where: Base-Base interactions energy: -588.576 where: short stacking energy: -244.283 Base-Backbone interact. energy: 0.681 local terms energy: -259.465805 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -69.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -745.462097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.462097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.462097 (E_RNA) where: Base-Base interactions energy: -505.763 where: short stacking energy: -206.367 Base-Backbone interact. energy: -0.971 local terms energy: -238.727270 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -57.572 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -606.209407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.209407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.209407 (E_RNA) where: Base-Base interactions energy: -394.352 where: short stacking energy: -180.841 Base-Backbone interact. energy: 0.032 local terms energy: -211.889162 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -540.135717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.135717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.135717 (E_RNA) where: Base-Base interactions energy: -328.824 where: short stacking energy: -155.097 Base-Backbone interact. energy: -0.683 local terms energy: -210.628820 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -446.363860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.363860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.363860 (E_RNA) where: Base-Base interactions energy: -275.998 where: short stacking energy: -132.901 Base-Backbone interact. energy: 1.213 local terms energy: -171.578594 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -345.215740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.215740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.215740 (E_RNA) where: Base-Base interactions energy: -191.650 where: short stacking energy: -97.693 Base-Backbone interact. energy: 0.715 local terms energy: -154.281117 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -231.762495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.762495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.762495 (E_RNA) where: Base-Base interactions energy: -94.061 where: short stacking energy: -52.278 Base-Backbone interact. energy: 2.763 local terms energy: -140.464305 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: 1.176 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: 317 Temperature: 0.900000 Total energy: -938.761955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.761955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.761955 (E_RNA) where: Base-Base interactions energy: -634.903 where: short stacking energy: -270.288 Base-Backbone interact. energy: 2.536 local terms energy: -306.395340 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -59.093 flat angles C4'-P-C4' energy: -60.528 flat angles P-C4'-P energy: -50.114 tors. eta vs tors. theta energy: -87.235 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -873.639934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.639934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.639934 (E_RNA) where: Base-Base interactions energy: -609.952 where: short stacking energy: -250.505 Base-Backbone interact. energy: -0.656 local terms energy: -263.032627 where: bonds (distance) C4'-P energy: -54.723 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -79.388 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: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -887.367562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.367562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.367562 (E_RNA) where: Base-Base interactions energy: -614.692 where: short stacking energy: -263.685 Base-Backbone interact. energy: -1.097 local terms energy: -271.578006 where: bonds (distance) C4'-P energy: -47.584 bonds (distance) P-C4' energy: -54.125 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -71.810 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: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -823.719078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.719078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.719078 (E_RNA) where: Base-Base interactions energy: -553.994 where: short stacking energy: -223.737 Base-Backbone interact. energy: 0.696 local terms energy: -270.421115 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -55.172 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -68.978 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -729.750246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.750246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.750246 (E_RNA) where: Base-Base interactions energy: -506.966 where: short stacking energy: -206.108 Base-Backbone interact. energy: -0.809 local terms energy: -221.974537 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -61.398 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -589.727336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727336 (E_RNA) where: Base-Base interactions energy: -391.147 where: short stacking energy: -160.400 Base-Backbone interact. energy: -2.041 local terms energy: -196.539027 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -552.865843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.865843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865843 (E_RNA) where: Base-Base interactions energy: -340.295 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.803 local terms energy: -211.767755 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -38.015 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -460.765596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.765596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.765596 (E_RNA) where: Base-Base interactions energy: -287.310 where: short stacking energy: -141.994 Base-Backbone interact. energy: -0.347 local terms energy: -173.108640 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -330.669733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.669733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.669733 (E_RNA) where: Base-Base interactions energy: -156.670 where: short stacking energy: -83.444 Base-Backbone interact. energy: 0.443 local terms energy: -174.443015 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -220.127144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.127144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.127144 (E_RNA) where: Base-Base interactions energy: -94.456 where: short stacking energy: -49.141 Base-Backbone interact. energy: 1.215 local terms energy: -126.885911 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: 15.618 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: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -937.213226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.213226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.213226 (E_RNA) where: Base-Base interactions energy: -637.887 where: short stacking energy: -290.663 Base-Backbone interact. energy: -0.594 local terms energy: -298.732315 where: bonds (distance) C4'-P energy: -52.517 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -84.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -869.180672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.180672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.180672 (E_RNA) where: Base-Base interactions energy: -595.050 where: short stacking energy: -248.451 Base-Backbone interact. energy: -0.804 local terms energy: -273.326624 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -76.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -855.968112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.968112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.968112 (E_RNA) where: Base-Base interactions energy: -583.211 where: short stacking energy: -238.536 Base-Backbone interact. energy: -0.708 local terms energy: -272.048947 where: bonds (distance) C4'-P energy: -56.798 bonds (distance) P-C4' energy: -53.926 flat angles C4'-P-C4' energy: -52.310 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -881.153563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.153563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.153563 (E_RNA) where: Base-Base interactions energy: -616.500 where: short stacking energy: -268.718 Base-Backbone interact. energy: -1.561 local terms energy: -263.091959 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -80.157 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: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -719.197713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.197713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.197713 (E_RNA) where: Base-Base interactions energy: -481.457 where: short stacking energy: -186.929 Base-Backbone interact. energy: -1.191 local terms energy: -236.550405 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -605.280608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.280608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280608 (E_RNA) where: Base-Base interactions energy: -403.991 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.927 local terms energy: -200.362370 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -35.300 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -522.686389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.686389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.686389 (E_RNA) where: Base-Base interactions energy: -322.421 where: short stacking energy: -136.448 Base-Backbone interact. energy: -0.437 local terms energy: -199.828327 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -468.498679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.498679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.498679 (E_RNA) where: Base-Base interactions energy: -269.837 where: short stacking energy: -132.298 Base-Backbone interact. energy: -0.189 local terms energy: -198.473142 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -52.555 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -338.630081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.630081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.630081 (E_RNA) where: Base-Base interactions energy: -188.980 where: short stacking energy: -100.228 Base-Backbone interact. energy: 2.741 local terms energy: -152.390874 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -295.184101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.184101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.184101 (E_RNA) where: Base-Base interactions energy: -122.267 where: short stacking energy: -77.855 Base-Backbone interact. energy: -0.693 local terms energy: -172.224873 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -4.033 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: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -942.433030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.433030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.433030 (E_RNA) where: Base-Base interactions energy: -655.448 where: short stacking energy: -286.849 Base-Backbone interact. energy: -0.843 local terms energy: -286.141669 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -60.242 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -88.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -871.477122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.477122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.477122 (E_RNA) where: Base-Base interactions energy: -600.743 where: short stacking energy: -242.555 Base-Backbone interact. energy: -0.814 local terms energy: -269.920623 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -58.688 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -69.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -861.576799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.576799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.576799 (E_RNA) where: Base-Base interactions energy: -584.744 where: short stacking energy: -241.269 Base-Backbone interact. energy: -0.715 local terms energy: -276.117920 where: bonds (distance) C4'-P energy: -54.787 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -875.081073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.081073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.081073 (E_RNA) where: Base-Base interactions energy: -604.671 where: short stacking energy: -272.709 Base-Backbone interact. energy: -1.095 local terms energy: -269.315117 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -58.838 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -87.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -705.341306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.341306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.341306 (E_RNA) where: Base-Base interactions energy: -487.704 where: short stacking energy: -204.440 Base-Backbone interact. energy: -2.336 local terms energy: -215.301933 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -608.718431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.718431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.718431 (E_RNA) where: Base-Base interactions energy: -406.736 where: short stacking energy: -167.280 Base-Backbone interact. energy: -1.491 local terms energy: -200.491553 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -57.194 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -516.666872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.666872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.666872 (E_RNA) where: Base-Base interactions energy: -319.518 where: short stacking energy: -136.313 Base-Backbone interact. energy: 0.088 local terms energy: -197.236885 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -24.915 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -480.558031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.558031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.558031 (E_RNA) where: Base-Base interactions energy: -297.623 where: short stacking energy: -142.388 Base-Backbone interact. energy: 0.822 local terms energy: -183.756490 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -24.790 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: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -317.702769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.702769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.702769 (E_RNA) where: Base-Base interactions energy: -169.208 where: short stacking energy: -78.385 Base-Backbone interact. energy: -2.133 local terms energy: -146.361912 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: 2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -259.310539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.310539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.310539 (E_RNA) where: Base-Base interactions energy: -129.540 where: short stacking energy: -69.018 Base-Backbone interact. energy: -1.209 local terms energy: -128.561673 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: 11.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -938.557112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.557112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.557112 (E_RNA) where: Base-Base interactions energy: -641.611 where: short stacking energy: -298.185 Base-Backbone interact. energy: 0.075 local terms energy: -297.021373 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -42.766 tors. eta vs tors. theta energy: -89.627 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: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -872.621566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.621566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.621566 (E_RNA) where: Base-Base interactions energy: -597.731 where: short stacking energy: -232.218 Base-Backbone interact. energy: -0.729 local terms energy: -274.160980 where: bonds (distance) C4'-P energy: -52.840 bonds (distance) P-C4' energy: -58.912 flat angles C4'-P-C4' energy: -58.761 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -898.638634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.638634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.638634 (E_RNA) where: Base-Base interactions energy: -601.460 where: short stacking energy: -269.351 Base-Backbone interact. energy: -1.602 local terms energy: -295.576369 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -58.194 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -91.026 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: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -826.552742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.552742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.552742 (E_RNA) where: Base-Base interactions energy: -573.754 where: short stacking energy: -239.144 Base-Backbone interact. energy: -1.228 local terms energy: -251.570415 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -68.288 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -712.922649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.922649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.922649 (E_RNA) where: Base-Base interactions energy: -492.437 where: short stacking energy: -202.454 Base-Backbone interact. energy: -0.659 local terms energy: -219.826740 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -622.966339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.966339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.966339 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -183.939 Base-Backbone interact. energy: -1.112 local terms energy: -222.660875 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -496.448303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.448303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.448303 (E_RNA) where: Base-Base interactions energy: -320.571 where: short stacking energy: -155.937 Base-Backbone interact. energy: -2.071 local terms energy: -173.806501 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -427.399261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.399261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.399261 (E_RNA) where: Base-Base interactions energy: -269.522 where: short stacking energy: -120.458 Base-Backbone interact. energy: 0.363 local terms energy: -158.240061 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -17.723 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: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -339.352117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.352117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.352117 (E_RNA) where: Base-Base interactions energy: -184.047 where: short stacking energy: -102.773 Base-Backbone interact. energy: 1.569 local terms energy: -156.874028 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -250.981736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.981736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.981736 (E_RNA) where: Base-Base interactions energy: -116.591 where: short stacking energy: -60.749 Base-Backbone interact. energy: -1.119 local terms energy: -133.271968 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: 9.967 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: 321 Temperature: 0.900000 Total energy: -943.283882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.283882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.283882 (E_RNA) where: Base-Base interactions energy: -666.344 where: short stacking energy: -281.956 Base-Backbone interact. energy: 0.559 local terms energy: -277.499172 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -51.726 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -87.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -938.342402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.342402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.342402 (E_RNA) where: Base-Base interactions energy: -639.628 where: short stacking energy: -280.287 Base-Backbone interact. energy: -0.448 local terms energy: -298.266358 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -45.701 tors. eta vs tors. theta energy: -86.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -858.750480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.750480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.750480 (E_RNA) where: Base-Base interactions energy: -592.870 where: short stacking energy: -227.318 Base-Backbone interact. energy: -1.268 local terms energy: -264.611908 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -74.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -832.130083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.130083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.130083 (E_RNA) where: Base-Base interactions energy: -584.830 where: short stacking energy: -242.803 Base-Backbone interact. energy: 0.665 local terms energy: -247.965863 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -68.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -638.795461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.795461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.795461 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -182.151 Base-Backbone interact. energy: -1.054 local terms energy: -215.312427 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -59.125 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -38.261 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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -586.028233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.028233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.028233 (E_RNA) where: Base-Base interactions energy: -379.428 where: short stacking energy: -177.770 Base-Backbone interact. energy: -0.806 local terms energy: -205.793964 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -475.395613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.395613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.395613 (E_RNA) where: Base-Base interactions energy: -282.924 where: short stacking energy: -129.362 Base-Backbone interact. energy: 1.134 local terms energy: -193.605666 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -410.990642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.990642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.990642 (E_RNA) where: Base-Base interactions energy: -230.645 where: short stacking energy: -103.492 Base-Backbone interact. energy: -1.292 local terms energy: -179.053593 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -11.062 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -297.669019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.669019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.669019 (E_RNA) where: Base-Base interactions energy: -143.313 where: short stacking energy: -83.600 Base-Backbone interact. energy: -0.606 local terms energy: -153.751009 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -251.127068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.127068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.127068 (E_RNA) where: Base-Base interactions energy: -98.541 where: short stacking energy: -70.484 Base-Backbone interact. energy: -1.773 local terms energy: -150.812589 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -62.924 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: 5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -925.665972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.665972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.665972 (E_RNA) where: Base-Base interactions energy: -633.519 where: short stacking energy: -273.264 Base-Backbone interact. energy: -0.298 local terms energy: -291.848228 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -85.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -908.868299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.868299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.868299 (E_RNA) where: Base-Base interactions energy: -615.600 where: short stacking energy: -273.318 Base-Backbone interact. energy: -1.246 local terms energy: -292.022228 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -57.334 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -44.453 tors. eta vs tors. theta energy: -86.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -834.270559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.270559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.270559 (E_RNA) where: Base-Base interactions energy: -566.773 where: short stacking energy: -251.970 Base-Backbone interact. energy: -0.328 local terms energy: -267.168722 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -70.046 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: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -856.071265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.071265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.071265 (E_RNA) where: Base-Base interactions energy: -593.937 where: short stacking energy: -242.468 Base-Backbone interact. energy: -0.345 local terms energy: -261.789174 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -46.194 tors. eta vs tors. theta energy: -75.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -632.061572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.061572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.061572 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -165.909 Base-Backbone interact. energy: 0.942 local terms energy: -210.925312 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -53.757 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -602.867890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.867890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.867890 (E_RNA) where: Base-Base interactions energy: -384.912 where: short stacking energy: -188.565 Base-Backbone interact. energy: -0.844 local terms energy: -217.112261 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -52.745 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -446.466637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.466637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.466637 (E_RNA) where: Base-Base interactions energy: -271.914 where: short stacking energy: -141.107 Base-Backbone interact. energy: 0.977 local terms energy: -175.529963 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -49.751 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -457.815242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.815242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.815242 (E_RNA) where: Base-Base interactions energy: -272.967 where: short stacking energy: -127.652 Base-Backbone interact. energy: 0.485 local terms energy: -185.333095 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -18.500 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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -305.583445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.583445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.583445 (E_RNA) where: Base-Base interactions energy: -172.801 where: short stacking energy: -94.858 Base-Backbone interact. energy: -2.042 local terms energy: -130.739786 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -250.484861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.484861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.484861 (E_RNA) where: Base-Base interactions energy: -113.038 where: short stacking energy: -89.221 Base-Backbone interact. energy: -0.968 local terms energy: -136.478966 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -933.485668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.485668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.485668 (E_RNA) where: Base-Base interactions energy: -633.982 where: short stacking energy: -271.092 Base-Backbone interact. energy: 1.852 local terms energy: -301.356196 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -61.668 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -85.999 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -928.610170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.610170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.610170 (E_RNA) where: Base-Base interactions energy: -636.883 where: short stacking energy: -280.578 Base-Backbone interact. energy: 1.066 local terms energy: -292.792879 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -87.814 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: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -862.522584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.522584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.522584 (E_RNA) where: Base-Base interactions energy: -610.394 where: short stacking energy: -265.102 Base-Backbone interact. energy: -0.706 local terms energy: -251.423003 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -75.398 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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -861.890544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.890544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.890544 (E_RNA) where: Base-Base interactions energy: -608.463 where: short stacking energy: -249.664 Base-Backbone interact. energy: -0.853 local terms energy: -252.574228 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -76.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -676.538969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.538969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.538969 (E_RNA) where: Base-Base interactions energy: -459.862 where: short stacking energy: -187.228 Base-Backbone interact. energy: 0.745 local terms energy: -217.422191 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -595.450958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.450958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.450958 (E_RNA) where: Base-Base interactions energy: -374.364 where: short stacking energy: -182.742 Base-Backbone interact. energy: -0.440 local terms energy: -220.646268 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -48.697 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: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -475.404741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.404741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.404741 (E_RNA) where: Base-Base interactions energy: -298.743 where: short stacking energy: -130.056 Base-Backbone interact. energy: -1.120 local terms energy: -175.542594 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -456.747725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.747725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.747725 (E_RNA) where: Base-Base interactions energy: -266.098 where: short stacking energy: -128.195 Base-Backbone interact. energy: 3.428 local terms energy: -194.077442 where: bonds (distance) C4'-P energy: -53.628 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -319.171237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.171237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.171237 (E_RNA) where: Base-Base interactions energy: -167.453 where: short stacking energy: -92.433 Base-Backbone interact. energy: 1.572 local terms energy: -153.290005 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -219.953584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.953584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.953584 (E_RNA) where: Base-Base interactions energy: -78.149 where: short stacking energy: -59.353 Base-Backbone interact. energy: 2.570 local terms energy: -144.374629 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: 10.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -952.771927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.771927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.771927 (E_RNA) where: Base-Base interactions energy: -654.303 where: short stacking energy: -290.529 Base-Backbone interact. energy: 0.584 local terms energy: -299.052400 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -61.100 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -89.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -923.979635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.979635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.979635 (E_RNA) where: Base-Base interactions energy: -636.733 where: short stacking energy: -267.659 Base-Backbone interact. energy: 0.068 local terms energy: -287.314484 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -60.034 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -83.990 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -879.638913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.638913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.638913 (E_RNA) where: Base-Base interactions energy: -599.061 where: short stacking energy: -241.401 Base-Backbone interact. energy: -1.208 local terms energy: -279.370330 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -62.533 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -77.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -853.505577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.505577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.505577 (E_RNA) where: Base-Base interactions energy: -590.593 where: short stacking energy: -246.962 Base-Backbone interact. energy: -0.331 local terms energy: -262.581396 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -79.549 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: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -652.201269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.201269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.201269 (E_RNA) where: Base-Base interactions energy: -442.019 where: short stacking energy: -184.108 Base-Backbone interact. energy: -2.211 local terms energy: -207.971013 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -46.466 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -622.146996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.146996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.146996 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.472 local terms energy: -221.036589 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -493.036974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.036974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.036974 (E_RNA) where: Base-Base interactions energy: -292.668 where: short stacking energy: -117.588 Base-Backbone interact. energy: -2.769 local terms energy: -197.599900 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -430.728698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.728698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.728698 (E_RNA) where: Base-Base interactions energy: -249.755 where: short stacking energy: -116.018 Base-Backbone interact. energy: -0.159 local terms energy: -180.814690 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -22.044 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: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -322.042680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.042680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.042680 (E_RNA) where: Base-Base interactions energy: -163.838 where: short stacking energy: -91.563 Base-Backbone interact. energy: -1.618 local terms energy: -156.586730 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: 5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -228.058123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.058123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.058123 (E_RNA) where: Base-Base interactions energy: -87.135 where: short stacking energy: -65.756 Base-Backbone interact. energy: 1.149 local terms energy: -142.072213 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -936.011376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.011376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.011376 (E_RNA) where: Base-Base interactions energy: -652.935 where: short stacking energy: -287.645 Base-Backbone interact. energy: -0.077 local terms energy: -282.999476 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -57.980 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -82.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -922.349606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.349606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.349606 (E_RNA) where: Base-Base interactions energy: -650.504 where: short stacking energy: -269.771 Base-Backbone interact. energy: 1.926 local terms energy: -273.771994 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -79.231 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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -887.229707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.229707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.229707 (E_RNA) where: Base-Base interactions energy: -606.016 where: short stacking energy: -245.073 Base-Backbone interact. energy: -0.173 local terms energy: -281.041584 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -84.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -856.507209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.507209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.507209 (E_RNA) where: Base-Base interactions energy: -590.716 where: short stacking energy: -240.830 Base-Backbone interact. energy: -0.695 local terms energy: -265.096074 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -68.444 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -660.097195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.097195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.097195 (E_RNA) where: Base-Base interactions energy: -442.205 where: short stacking energy: -184.146 Base-Backbone interact. energy: -0.314 local terms energy: -217.578414 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -41.665 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: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -598.121226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.121226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.121226 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -178.108 Base-Backbone interact. energy: 0.244 local terms energy: -212.180346 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -48.087 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -483.100799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.100799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.100799 (E_RNA) where: Base-Base interactions energy: -299.751 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.731 local terms energy: -182.619119 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -24.333 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -357.974615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.974615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.974615 (E_RNA) where: Base-Base interactions energy: -174.422 where: short stacking energy: -98.721 Base-Backbone interact. energy: -0.328 local terms energy: -183.225019 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -15.125 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: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -401.496992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.496992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.496992 (E_RNA) where: Base-Base interactions energy: -222.109 where: short stacking energy: -108.943 Base-Backbone interact. energy: -1.530 local terms energy: -177.858046 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -219.892673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.892673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.892673 (E_RNA) where: Base-Base interactions energy: -71.025 where: short stacking energy: -53.337 Base-Backbone interact. energy: 0.279 local terms energy: -149.146258 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: 4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -922.088842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.088842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.088842 (E_RNA) where: Base-Base interactions energy: -645.041 where: short stacking energy: -272.862 Base-Backbone interact. energy: 0.259 local terms energy: -277.306817 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -79.814 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -931.118307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.118307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.118307 (E_RNA) where: Base-Base interactions energy: -662.660 where: short stacking energy: -272.330 Base-Backbone interact. energy: -1.205 local terms energy: -267.253286 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -57.839 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -79.435 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: 326 Temperature: 1.000000 Total energy: -865.211061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.211061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.211061 (E_RNA) where: Base-Base interactions energy: -608.710 where: short stacking energy: -244.286 Base-Backbone interact. energy: -0.835 local terms energy: -255.666090 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -79.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -849.534796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.534796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.534796 (E_RNA) where: Base-Base interactions energy: -590.551 where: short stacking energy: -236.652 Base-Backbone interact. energy: 0.444 local terms energy: -259.428053 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -67.993 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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -693.858146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.858146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.858146 (E_RNA) where: Base-Base interactions energy: -482.142 where: short stacking energy: -188.475 Base-Backbone interact. energy: -0.039 local terms energy: -211.677086 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -640.928736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.928736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.928736 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -178.468 Base-Backbone interact. energy: 0.733 local terms energy: -216.119419 where: bonds (distance) C4'-P energy: -47.160 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -526.651868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.651868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.651868 (E_RNA) where: Base-Base interactions energy: -334.277 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.313 local terms energy: -192.062252 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -36.191 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: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -336.896529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.896529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.896529 (E_RNA) where: Base-Base interactions energy: -155.912 where: short stacking energy: -102.976 Base-Backbone interact. energy: -0.498 local terms energy: -180.486755 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -27.840 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -399.557107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.557107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.557107 (E_RNA) where: Base-Base interactions energy: -248.012 where: short stacking energy: -100.202 Base-Backbone interact. energy: 1.079 local terms energy: -152.624304 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -24.686 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -234.954723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.954723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.954723 (E_RNA) where: Base-Base interactions energy: -88.384 where: short stacking energy: -71.393 Base-Backbone interact. energy: -3.011 local terms energy: -143.559770 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: 8.447 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: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -921.266842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.266842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.266842 (E_RNA) where: Base-Base interactions energy: -638.237 where: short stacking energy: -269.337 Base-Backbone interact. energy: 0.602 local terms energy: -283.632055 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -61.560 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -81.741 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: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -916.546715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.546715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.546715 (E_RNA) where: Base-Base interactions energy: -646.889 where: short stacking energy: -279.906 Base-Backbone interact. energy: 0.563 local terms energy: -270.221510 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -81.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -855.197840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.197840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.197840 (E_RNA) where: Base-Base interactions energy: -602.119 where: short stacking energy: -252.412 Base-Backbone interact. energy: 3.165 local terms energy: -256.243981 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -39.315 tors. eta vs tors. theta energy: -77.912 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -851.035190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.035190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.035190 (E_RNA) where: Base-Base interactions energy: -589.618 where: short stacking energy: -223.482 Base-Backbone interact. energy: 0.868 local terms energy: -262.285018 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -72.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -701.358394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.358394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.358394 (E_RNA) where: Base-Base interactions energy: -479.078 where: short stacking energy: -186.492 Base-Backbone interact. energy: 3.339 local terms energy: -225.619461 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -630.773893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.773893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.773893 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -190.480 Base-Backbone interact. energy: -0.659 local terms energy: -207.502997 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -536.172839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.172839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.172839 (E_RNA) where: Base-Base interactions energy: -326.964 where: short stacking energy: -137.325 Base-Backbone interact. energy: 1.763 local terms energy: -210.971052 where: bonds (distance) C4'-P energy: -54.492 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -35.236 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: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -411.474616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.474616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.474616 (E_RNA) where: Base-Base interactions energy: -235.588 where: short stacking energy: -126.388 Base-Backbone interact. energy: -0.269 local terms energy: -175.617460 where: bonds (distance) C4'-P energy: -50.254 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -326.526554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.526554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.526554 (E_RNA) where: Base-Base interactions energy: -171.764 where: short stacking energy: -81.565 Base-Backbone interact. energy: 0.090 local terms energy: -154.852450 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -238.088901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.088901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.088901 (E_RNA) where: Base-Base interactions energy: -103.786 where: short stacking energy: -75.320 Base-Backbone interact. energy: -2.696 local terms energy: -131.607709 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -17.954 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -947.555475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.555475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.555475 (E_RNA) where: Base-Base interactions energy: -650.002 where: short stacking energy: -260.409 Base-Backbone interact. energy: -0.141 local terms energy: -297.412031 where: bonds (distance) C4'-P energy: -52.916 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -86.490 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -923.619668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.619668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.619668 (E_RNA) where: Base-Base interactions energy: -638.204 where: short stacking energy: -261.597 Base-Backbone interact. energy: -1.501 local terms energy: -283.914309 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -60.914 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -83.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -872.117030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.117030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.117030 (E_RNA) where: Base-Base interactions energy: -593.663 where: short stacking energy: -249.826 Base-Backbone interact. energy: -0.311 local terms energy: -278.143369 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -76.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -854.408203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.408203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.408203 (E_RNA) where: Base-Base interactions energy: -602.444 where: short stacking energy: -241.730 Base-Backbone interact. energy: 0.780 local terms energy: -252.743929 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -71.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -648.403724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.403724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.403724 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -199.899 Base-Backbone interact. energy: -0.686 local terms energy: -211.573441 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -53.863 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -689.400725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.400725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.400725 (E_RNA) where: Base-Base interactions energy: -461.924 where: short stacking energy: -194.585 Base-Backbone interact. energy: 0.401 local terms energy: -227.877301 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -33.463 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: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -510.977081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.977081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.977081 (E_RNA) where: Base-Base interactions energy: -305.612 where: short stacking energy: -133.251 Base-Backbone interact. energy: 0.160 local terms energy: -205.524652 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -31.526 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -402.937309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.937309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.937309 (E_RNA) where: Base-Base interactions energy: -240.005 where: short stacking energy: -111.686 Base-Backbone interact. energy: 3.106 local terms energy: -166.037973 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -16.404 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -322.807673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.807673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.807673 (E_RNA) where: Base-Base interactions energy: -168.525 where: short stacking energy: -97.748 Base-Backbone interact. energy: -0.676 local terms energy: -153.606431 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -230.337497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.337497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.337497 (E_RNA) where: Base-Base interactions energy: -86.590 where: short stacking energy: -84.228 Base-Backbone interact. energy: -0.380 local terms energy: -143.367232 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -6.831 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: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -937.610154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.610154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.610154 (E_RNA) where: Base-Base interactions energy: -649.192 where: short stacking energy: -266.329 Base-Backbone interact. energy: -0.832 local terms energy: -287.586218 where: bonds (distance) C4'-P energy: -47.446 bonds (distance) P-C4' energy: -53.528 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -83.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -904.237752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.237752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.237752 (E_RNA) where: Base-Base interactions energy: -620.687 where: short stacking energy: -270.170 Base-Backbone interact. energy: -0.271 local terms energy: -283.279184 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -82.271 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: 329 Temperature: 1.000000 Total energy: -870.151673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.151673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.151673 (E_RNA) where: Base-Base interactions energy: -601.424 where: short stacking energy: -246.053 Base-Backbone interact. energy: -1.100 local terms energy: -267.627541 where: bonds (distance) C4'-P energy: -42.254 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -76.442 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: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -858.615987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.615987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.615987 (E_RNA) where: Base-Base interactions energy: -596.570 where: short stacking energy: -254.282 Base-Backbone interact. energy: 0.508 local terms energy: -262.553265 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -54.338 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -75.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -673.291810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.291810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.291810 (E_RNA) where: Base-Base interactions energy: -450.021 where: short stacking energy: -199.684 Base-Backbone interact. energy: -0.429 local terms energy: -222.841833 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -630.009315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.009315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.009315 (E_RNA) where: Base-Base interactions energy: -403.355 where: short stacking energy: -174.200 Base-Backbone interact. energy: -2.624 local terms energy: -224.030270 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -41.973 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -508.296468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.296468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.296468 (E_RNA) where: Base-Base interactions energy: -318.920 where: short stacking energy: -133.986 Base-Backbone interact. energy: -0.625 local terms energy: -188.751324 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -422.704501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.704501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.704501 (E_RNA) where: Base-Base interactions energy: -242.381 where: short stacking energy: -132.153 Base-Backbone interact. energy: -1.038 local terms energy: -179.286085 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -25.750 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: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -344.560346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.560346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.560346 (E_RNA) where: Base-Base interactions energy: -178.701 where: short stacking energy: -104.367 Base-Backbone interact. energy: -0.207 local terms energy: -165.652281 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -213.771507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.771507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.771507 (E_RNA) where: Base-Base interactions energy: -59.803 where: short stacking energy: -51.841 Base-Backbone interact. energy: -1.310 local terms energy: -152.659215 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: 10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -950.739312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.739312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.739312 (E_RNA) where: Base-Base interactions energy: -672.140 where: short stacking energy: -280.095 Base-Backbone interact. energy: -0.696 local terms energy: -277.903437 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -60.329 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -84.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -907.842725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.842725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.842725 (E_RNA) where: Base-Base interactions energy: -627.693 where: short stacking energy: -272.524 Base-Backbone interact. energy: -1.497 local terms energy: -278.653259 where: bonds (distance) C4'-P energy: -53.175 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -57.639 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -81.867 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: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -896.355282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.355282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.355282 (E_RNA) where: Base-Base interactions energy: -629.766 where: short stacking energy: -249.575 Base-Backbone interact. energy: 7.068 local terms energy: -273.657119 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -78.185 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: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -868.168815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.168815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.168815 (E_RNA) where: Base-Base interactions energy: -611.082 where: short stacking energy: -256.620 Base-Backbone interact. energy: -0.147 local terms energy: -256.939296 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -46.873 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -83.098 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: 330 Temperature: 1.100000 Total energy: -675.079361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.079361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.079361 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -188.623 Base-Backbone interact. energy: -1.938 local terms energy: -231.104853 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -54.850 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -651.269201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.269201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.269201 (E_RNA) where: Base-Base interactions energy: -439.185 where: short stacking energy: -171.650 Base-Backbone interact. energy: -2.300 local terms energy: -209.783727 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -501.639275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.639275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.639275 (E_RNA) where: Base-Base interactions energy: -321.195 where: short stacking energy: -129.378 Base-Backbone interact. energy: -0.283 local terms energy: -180.161193 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -24.995 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: 330 Temperature: 1.250000 Total energy: -431.795100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.795100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.795100 (E_RNA) where: Base-Base interactions energy: -251.704 where: short stacking energy: -124.459 Base-Backbone interact. energy: 1.036 local terms energy: -181.126934 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -58.270 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -14.462 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: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -309.971285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.971285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.971285 (E_RNA) where: Base-Base interactions energy: -151.863 where: short stacking energy: -97.474 Base-Backbone interact. energy: -0.571 local terms energy: -157.537692 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -2.280 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: 330 Temperature: 1.350000 Total energy: -205.634349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.634349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.634349 (E_RNA) where: Base-Base interactions energy: -67.336 where: short stacking energy: -55.864 Base-Backbone interact. energy: -0.907 local terms energy: -137.392107 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: 6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -948.053826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.053826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.053826 (E_RNA) where: Base-Base interactions energy: -665.074 where: short stacking energy: -285.414 Base-Backbone interact. energy: -0.094 local terms energy: -282.885314 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -59.698 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -87.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -938.346910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.346910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.346910 (E_RNA) where: Base-Base interactions energy: -648.657 where: short stacking energy: -261.813 Base-Backbone interact. energy: -0.087 local terms energy: -289.602635 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -53.818 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -82.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -907.548081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.548081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.548081 (E_RNA) where: Base-Base interactions energy: -634.334 where: short stacking energy: -278.481 Base-Backbone interact. energy: -1.050 local terms energy: -272.163851 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -82.541 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: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -831.808408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.808408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.808408 (E_RNA) where: Base-Base interactions energy: -574.184 where: short stacking energy: -238.105 Base-Backbone interact. energy: -0.603 local terms energy: -257.021462 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -82.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -636.721051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.721051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.721051 (E_RNA) where: Base-Base interactions energy: -420.499 where: short stacking energy: -166.594 Base-Backbone interact. energy: -2.227 local terms energy: -213.994659 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -31.025 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: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -620.675091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.675091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.675091 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -167.710 Base-Backbone interact. energy: -1.322 local terms energy: -197.071708 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -35.547 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -532.321457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.321457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.321457 (E_RNA) where: Base-Base interactions energy: -332.510 where: short stacking energy: -146.752 Base-Backbone interact. energy: 1.601 local terms energy: -201.412742 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -333.670805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.670805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.670805 (E_RNA) where: Base-Base interactions energy: -166.137 where: short stacking energy: -106.873 Base-Backbone interact. energy: 3.292 local terms energy: -170.825798 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -8.660 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: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -355.596691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.596691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.596691 (E_RNA) where: Base-Base interactions energy: -206.818 where: short stacking energy: -96.795 Base-Backbone interact. energy: -1.154 local terms energy: -147.624802 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -225.110126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.110126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.110126 (E_RNA) where: Base-Base interactions energy: -66.313 where: short stacking energy: -56.931 Base-Backbone interact. energy: -0.692 local terms energy: -158.105058 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: 5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -945.007303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.007303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.007303 (E_RNA) where: Base-Base interactions energy: -650.635 where: short stacking energy: -276.948 Base-Backbone interact. energy: -0.625 local terms energy: -293.747330 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -46.505 tors. eta vs tors. theta energy: -80.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -936.552653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.552653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.552653 (E_RNA) where: Base-Base interactions energy: -656.735 where: short stacking energy: -263.834 Base-Backbone interact. energy: -1.118 local terms energy: -278.699544 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -78.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -881.262999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.262999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.262999 (E_RNA) where: Base-Base interactions energy: -614.253 where: short stacking energy: -267.097 Base-Backbone interact. energy: -0.261 local terms energy: -266.748175 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -80.671 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: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -807.649058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.649058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.649058 (E_RNA) where: Base-Base interactions energy: -538.036 where: short stacking energy: -236.094 Base-Backbone interact. energy: -1.148 local terms energy: -268.464589 where: bonds (distance) C4'-P energy: -47.722 bonds (distance) P-C4' energy: -48.021 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -72.797 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: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -674.346983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.346983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.346983 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -171.777 Base-Backbone interact. energy: -2.810 local terms energy: -241.172773 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -48.357 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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -619.270884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.270884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.270884 (E_RNA) where: Base-Base interactions energy: -398.311 where: short stacking energy: -176.917 Base-Backbone interact. energy: -0.286 local terms energy: -220.673426 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -531.259912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.259912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.259912 (E_RNA) where: Base-Base interactions energy: -318.640 where: short stacking energy: -145.576 Base-Backbone interact. energy: -0.959 local terms energy: -211.660988 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -41.922 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: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -321.062145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.062145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.062145 (E_RNA) where: Base-Base interactions energy: -166.421 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.428 local terms energy: -154.212935 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -2.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -379.797969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.797969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.797969 (E_RNA) where: Base-Base interactions energy: -222.328 where: short stacking energy: -99.434 Base-Backbone interact. energy: 2.366 local terms energy: -159.835794 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -213.829379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.829379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.829379 (E_RNA) where: Base-Base interactions energy: -69.161 where: short stacking energy: -56.737 Base-Backbone interact. energy: -0.896 local terms energy: -143.772225 where: bonds (distance) C4'-P energy: -52.674 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: 9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -943.474797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.474797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.474797 (E_RNA) where: Base-Base interactions energy: -664.485 where: short stacking energy: -281.206 Base-Backbone interact. energy: -0.046 local terms energy: -278.943626 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -62.767 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -78.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -930.263640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.263640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.263640 (E_RNA) where: Base-Base interactions energy: -654.441 where: short stacking energy: -267.256 Base-Backbone interact. energy: 0.866 local terms energy: -276.688010 where: bonds (distance) C4'-P energy: -50.032 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -76.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -875.265053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.265053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.265053 (E_RNA) where: Base-Base interactions energy: -610.036 where: short stacking energy: -249.640 Base-Backbone interact. energy: -0.293 local terms energy: -264.935554 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -74.714 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: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -810.495153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.495153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.495153 (E_RNA) where: Base-Base interactions energy: -568.228 where: short stacking energy: -245.763 Base-Backbone interact. energy: -1.047 local terms energy: -241.219928 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -73.833 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: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -651.468036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.468036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.468036 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -184.861 Base-Backbone interact. energy: -1.448 local terms energy: -212.651685 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -632.358629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.358629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.358629 (E_RNA) where: Base-Base interactions energy: -407.975 where: short stacking energy: -176.454 Base-Backbone interact. energy: -0.926 local terms energy: -223.457962 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -44.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -468.029306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.029306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.029306 (E_RNA) where: Base-Base interactions energy: -271.570 where: short stacking energy: -113.570 Base-Backbone interact. energy: 0.064 local terms energy: -196.523897 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -379.428098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.428098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.428098 (E_RNA) where: Base-Base interactions energy: -195.165 where: short stacking energy: -96.660 Base-Backbone interact. energy: -0.973 local terms energy: -183.290020 where: bonds (distance) C4'-P energy: -47.099 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -1.763 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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -338.062510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.062510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.062510 (E_RNA) where: Base-Base interactions energy: -170.580 where: short stacking energy: -97.960 Base-Backbone interact. energy: -2.535 local terms energy: -164.947566 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -12.129 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: 333 Temperature: 1.350000 Total energy: -231.359878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.359878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.359878 (E_RNA) where: Base-Base interactions energy: -96.394 where: short stacking energy: -76.251 Base-Backbone interact. energy: 0.690 local terms energy: -135.656141 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: 4.577 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: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -948.223809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.223809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.223809 (E_RNA) where: Base-Base interactions energy: -654.238 where: short stacking energy: -275.246 Base-Backbone interact. energy: -0.527 local terms energy: -293.458928 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -65.411 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -82.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -944.106415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.106415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.106415 (E_RNA) where: Base-Base interactions energy: -658.073 where: short stacking energy: -264.309 Base-Backbone interact. energy: 0.038 local terms energy: -286.071942 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -77.361 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -904.070022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.070022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.070022 (E_RNA) where: Base-Base interactions energy: -644.086 where: short stacking energy: -251.389 Base-Backbone interact. energy: -0.470 local terms energy: -259.513508 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -36.823 tors. eta vs tors. theta energy: -73.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -822.032976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.032976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.032976 (E_RNA) where: Base-Base interactions energy: -549.923 where: short stacking energy: -225.680 Base-Backbone interact. energy: 1.336 local terms energy: -273.445614 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -59.651 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -73.324 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: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -652.441193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.441193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.441193 (E_RNA) where: Base-Base interactions energy: -450.757 where: short stacking energy: -191.023 Base-Backbone interact. energy: -0.696 local terms energy: -200.987692 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -588.947574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.947574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.947574 (E_RNA) where: Base-Base interactions energy: -361.999 where: short stacking energy: -164.783 Base-Backbone interact. energy: 0.727 local terms energy: -227.675429 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -38.611 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: 334 Temperature: 1.200000 Total energy: -401.439818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.439818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.439818 (E_RNA) where: Base-Base interactions energy: -207.030 where: short stacking energy: -106.487 Base-Backbone interact. energy: 1.217 local terms energy: -195.626454 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -50.428 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -511.933443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.933443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.933443 (E_RNA) where: Base-Base interactions energy: -322.358 where: short stacking energy: -146.568 Base-Backbone interact. energy: 1.032 local terms energy: -190.607130 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -34.127 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: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -351.913132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.913132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.913132 (E_RNA) where: Base-Base interactions energy: -190.905 where: short stacking energy: -112.458 Base-Backbone interact. energy: 2.643 local terms energy: -163.651201 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -277.041849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.041849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.041849 (E_RNA) where: Base-Base interactions energy: -125.171 where: short stacking energy: -75.682 Base-Backbone interact. energy: -0.887 local terms energy: -150.984720 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: 6.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -942.877531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.877531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.877531 (E_RNA) where: Base-Base interactions energy: -649.456 where: short stacking energy: -270.127 Base-Backbone interact. energy: -0.129 local terms energy: -293.291869 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -916.231422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.231422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.231422 (E_RNA) where: Base-Base interactions energy: -656.399 where: short stacking energy: -251.790 Base-Backbone interact. energy: -0.191 local terms energy: -259.641850 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -53.582 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -75.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -898.654816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.654816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.654816 (E_RNA) where: Base-Base interactions energy: -631.728 where: short stacking energy: -263.611 Base-Backbone interact. energy: -0.519 local terms energy: -266.408148 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -72.189 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: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -823.556176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.556176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.556176 (E_RNA) where: Base-Base interactions energy: -552.088 where: short stacking energy: -241.650 Base-Backbone interact. energy: -0.696 local terms energy: -270.772676 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -39.706 tors. eta vs tors. theta energy: -74.063 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: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -684.658958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.658958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.658958 (E_RNA) where: Base-Base interactions energy: -460.537 where: short stacking energy: -195.942 Base-Backbone interact. energy: -0.399 local terms energy: -223.722212 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -632.337774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.337774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.337774 (E_RNA) where: Base-Base interactions energy: -409.213 where: short stacking energy: -184.027 Base-Backbone interact. energy: -0.177 local terms energy: -222.947855 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -53.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -422.405656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.405656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.405656 (E_RNA) where: Base-Base interactions energy: -233.833 where: short stacking energy: -113.192 Base-Backbone interact. energy: -0.239 local terms energy: -188.334232 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -58.766 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -481.991526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.991526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.991526 (E_RNA) where: Base-Base interactions energy: -274.536 where: short stacking energy: -132.437 Base-Backbone interact. energy: 1.040 local terms energy: -208.495126 where: bonds (distance) C4'-P energy: -52.558 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -31.700 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -351.895109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.895109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.895109 (E_RNA) where: Base-Base interactions energy: -174.905 where: short stacking energy: -101.459 Base-Backbone interact. energy: -0.674 local terms energy: -176.316789 where: bonds (distance) C4'-P energy: -44.739 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -327.756410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.756410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.756410 (E_RNA) where: Base-Base interactions energy: -181.421 where: short stacking energy: -94.184 Base-Backbone interact. energy: -1.434 local terms energy: -144.900798 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -946.350519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.350519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.350519 (E_RNA) where: Base-Base interactions energy: -662.216 where: short stacking energy: -282.027 Base-Backbone interact. energy: -0.174 local terms energy: -283.961116 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -87.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -915.187239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.187239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.187239 (E_RNA) where: Base-Base interactions energy: -639.210 where: short stacking energy: -255.061 Base-Backbone interact. energy: -0.946 local terms energy: -275.031194 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -79.148 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: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -893.214520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.214520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.214520 (E_RNA) where: Base-Base interactions energy: -618.941 where: short stacking energy: -246.674 Base-Backbone interact. energy: -0.788 local terms energy: -273.485682 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -58.649 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -79.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -840.874616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.874616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.874616 (E_RNA) where: Base-Base interactions energy: -587.614 where: short stacking energy: -245.028 Base-Backbone interact. energy: -1.861 local terms energy: -251.398964 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -686.307916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.307916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.307916 (E_RNA) where: Base-Base interactions energy: -471.762 where: short stacking energy: -202.742 Base-Backbone interact. energy: 2.198 local terms energy: -216.743224 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -48.777 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: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -648.175216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.175216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.175216 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -174.493 Base-Backbone interact. energy: 0.624 local terms energy: -224.161230 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -41.386 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -522.484405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.484405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.484405 (E_RNA) where: Base-Base interactions energy: -321.703 where: short stacking energy: -143.580 Base-Backbone interact. energy: -1.005 local terms energy: -199.776435 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -395.863887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.863887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.863887 (E_RNA) where: Base-Base interactions energy: -231.327 where: short stacking energy: -119.540 Base-Backbone interact. energy: 0.184 local terms energy: -164.720804 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -376.188350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.188350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.188350 (E_RNA) where: Base-Base interactions energy: -199.586 where: short stacking energy: -95.110 Base-Backbone interact. energy: -0.549 local terms energy: -176.053370 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -10.900 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: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -289.176498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.176498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.176498 (E_RNA) where: Base-Base interactions energy: -145.467 where: short stacking energy: -81.546 Base-Backbone interact. energy: 0.652 local terms energy: -144.361695 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -949.897671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.897671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.897671 (E_RNA) where: Base-Base interactions energy: -654.070 where: short stacking energy: -270.959 Base-Backbone interact. energy: -0.928 local terms energy: -294.899700 where: bonds (distance) C4'-P energy: -55.883 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -88.264 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: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -924.525730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.525730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.525730 (E_RNA) where: Base-Base interactions energy: -662.416 where: short stacking energy: -269.289 Base-Backbone interact. energy: -0.043 local terms energy: -262.066848 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -78.863 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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -888.267717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.267717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.267717 (E_RNA) where: Base-Base interactions energy: -622.364 where: short stacking energy: -266.973 Base-Backbone interact. energy: -0.164 local terms energy: -265.739468 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -54.852 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -73.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -844.773553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.773553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.773553 (E_RNA) where: Base-Base interactions energy: -589.426 where: short stacking energy: -247.739 Base-Backbone interact. energy: -1.797 local terms energy: -253.550519 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -75.986 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: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -709.395630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.395630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.395630 (E_RNA) where: Base-Base interactions energy: -482.761 where: short stacking energy: -210.616 Base-Backbone interact. energy: -0.658 local terms energy: -225.977619 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -52.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -642.716805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.716805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.716805 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -182.893 Base-Backbone interact. energy: 0.412 local terms energy: -224.986191 where: bonds (distance) C4'-P energy: -48.572 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -44.071 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: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -526.357227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.357227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.357227 (E_RNA) where: Base-Base interactions energy: -329.452 where: short stacking energy: -146.834 Base-Backbone interact. energy: -1.601 local terms energy: -195.304169 where: bonds (distance) C4'-P energy: -49.090 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -31.368 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: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -386.868769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.868769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.868769 (E_RNA) where: Base-Base interactions energy: -214.766 where: short stacking energy: -131.482 Base-Backbone interact. energy: -1.045 local terms energy: -171.057569 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -347.633140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.633140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.633140 (E_RNA) where: Base-Base interactions energy: -185.735 where: short stacking energy: -89.103 Base-Backbone interact. energy: -1.573 local terms energy: -160.324977 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -25.725 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: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -288.369504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.369504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.369504 (E_RNA) where: Base-Base interactions energy: -131.139 where: short stacking energy: -78.299 Base-Backbone interact. energy: 0.400 local terms energy: -157.629678 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -54.545 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -944.469987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.469987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.469987 (E_RNA) where: Base-Base interactions energy: -658.326 where: short stacking energy: -279.063 Base-Backbone interact. energy: -0.574 local terms energy: -285.570445 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -86.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -904.747842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.747842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.747842 (E_RNA) where: Base-Base interactions energy: -644.981 where: short stacking energy: -261.223 Base-Backbone interact. energy: -0.187 local terms energy: -259.579522 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -53.740 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -68.254 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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -880.051574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.051574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.051574 (E_RNA) where: Base-Base interactions energy: -608.923 where: short stacking energy: -257.316 Base-Backbone interact. energy: -1.715 local terms energy: -269.413205 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -66.591 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -80.641 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -862.530725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.530725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.530725 (E_RNA) where: Base-Base interactions energy: -598.305 where: short stacking energy: -259.595 Base-Backbone interact. energy: -1.182 local terms energy: -263.043859 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -76.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -747.323703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.323703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.323703 (E_RNA) where: Base-Base interactions energy: -507.329 where: short stacking energy: -207.826 Base-Backbone interact. energy: -1.038 local terms energy: -238.955921 where: bonds (distance) C4'-P energy: -56.746 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -36.183 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -610.989460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.989460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.989460 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -168.236 Base-Backbone interact. energy: 1.161 local terms energy: -216.098748 where: bonds (distance) C4'-P energy: -48.808 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -43.626 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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -512.510898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.510898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.510898 (E_RNA) where: Base-Base interactions energy: -329.090 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.920 local terms energy: -182.500099 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -12.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -376.456804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.456804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.456804 (E_RNA) where: Base-Base interactions energy: -198.836 where: short stacking energy: -105.676 Base-Backbone interact. energy: 0.783 local terms energy: -178.404617 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -12.289 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: 338 Temperature: 1.300000 Total energy: -352.470502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.470502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.470502 (E_RNA) where: Base-Base interactions energy: -193.163 where: short stacking energy: -96.014 Base-Backbone interact. energy: -1.386 local terms energy: -157.921260 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -11.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -306.838299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.838299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.838299 (E_RNA) where: Base-Base interactions energy: -158.275 where: short stacking energy: -89.903 Base-Backbone interact. energy: -0.648 local terms energy: -147.915350 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: 2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -932.382118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.382118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.382118 (E_RNA) where: Base-Base interactions energy: -641.605 where: short stacking energy: -270.623 Base-Backbone interact. energy: -0.346 local terms energy: -290.430793 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -54.404 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -86.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -926.099603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.099603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.099603 (E_RNA) where: Base-Base interactions energy: -652.936 where: short stacking energy: -271.584 Base-Backbone interact. energy: 0.267 local terms energy: -273.430505 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -80.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -885.895821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.895821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.895821 (E_RNA) where: Base-Base interactions energy: -625.684 where: short stacking energy: -270.962 Base-Backbone interact. energy: 0.070 local terms energy: -260.282363 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -82.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -861.480386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.480386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.480386 (E_RNA) where: Base-Base interactions energy: -593.369 where: short stacking energy: -255.452 Base-Backbone interact. energy: -0.666 local terms energy: -267.444690 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -58.271 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -78.351 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -732.062878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.062878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.062878 (E_RNA) where: Base-Base interactions energy: -509.422 where: short stacking energy: -202.915 Base-Backbone interact. energy: -1.268 local terms energy: -221.372997 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -607.133965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.133965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.133965 (E_RNA) where: Base-Base interactions energy: -388.678 where: short stacking energy: -169.409 Base-Backbone interact. energy: -1.333 local terms energy: -217.122440 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -28.482 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: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -509.224457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.224457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.224457 (E_RNA) where: Base-Base interactions energy: -343.145 where: short stacking energy: -151.658 Base-Backbone interact. energy: -1.422 local terms energy: -164.658024 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -22.077 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -374.693665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.693665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.693665 (E_RNA) where: Base-Base interactions energy: -192.873 where: short stacking energy: -122.491 Base-Backbone interact. energy: 1.393 local terms energy: -183.213527 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -14.584 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: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -362.981945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.981945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.981945 (E_RNA) where: Base-Base interactions energy: -204.457 where: short stacking energy: -86.945 Base-Backbone interact. energy: -2.688 local terms energy: -155.837490 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -320.504187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.504187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.504187 (E_RNA) where: Base-Base interactions energy: -178.526 where: short stacking energy: -101.925 Base-Backbone interact. energy: 0.882 local terms energy: -142.860703 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -950.976442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.976442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.976442 (E_RNA) where: Base-Base interactions energy: -648.608 where: short stacking energy: -264.749 Base-Backbone interact. energy: -0.867 local terms energy: -301.501479 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -57.794 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -87.213 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: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -930.873816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.873816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.873816 (E_RNA) where: Base-Base interactions energy: -648.297 where: short stacking energy: -268.448 Base-Backbone interact. energy: -1.063 local terms energy: -281.514623 where: bonds (distance) C4'-P energy: -50.049 bonds (distance) P-C4' energy: -57.646 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -79.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -895.631808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.631808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.631808 (E_RNA) where: Base-Base interactions energy: -611.586 where: short stacking energy: -258.175 Base-Backbone interact. energy: -0.166 local terms energy: -283.880144 where: bonds (distance) C4'-P energy: -54.094 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -77.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -849.745695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.745695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.745695 (E_RNA) where: Base-Base interactions energy: -597.190 where: short stacking energy: -254.389 Base-Backbone interact. energy: 0.279 local terms energy: -252.835014 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -72.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -749.503227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.503227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.503227 (E_RNA) where: Base-Base interactions energy: -500.798 where: short stacking energy: -198.996 Base-Backbone interact. energy: -0.363 local terms energy: -248.341977 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -62.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -629.039968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.039968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.039968 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -175.327 Base-Backbone interact. energy: -2.648 local terms energy: -211.476770 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -521.480243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.480243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.480243 (E_RNA) where: Base-Base interactions energy: -341.440 where: short stacking energy: -145.930 Base-Backbone interact. energy: 0.855 local terms energy: -180.894548 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -380.055931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.055931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.055931 (E_RNA) where: Base-Base interactions energy: -198.221 where: short stacking energy: -135.878 Base-Backbone interact. energy: 0.079 local terms energy: -181.913816 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -401.397663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.397663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.397663 (E_RNA) where: Base-Base interactions energy: -219.445 where: short stacking energy: -120.016 Base-Backbone interact. energy: -2.102 local terms energy: -179.851142 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -317.492676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.492676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.492676 (E_RNA) where: Base-Base interactions energy: -161.662 where: short stacking energy: -93.327 Base-Backbone interact. energy: -0.788 local terms energy: -155.043136 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -933.241039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.241039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.241039 (E_RNA) where: Base-Base interactions energy: -638.526 where: short stacking energy: -268.071 Base-Backbone interact. energy: 2.152 local terms energy: -296.866798 where: bonds (distance) C4'-P energy: -53.622 bonds (distance) P-C4' energy: -57.498 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -84.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -926.338141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.338141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.338141 (E_RNA) where: Base-Base interactions energy: -660.027 where: short stacking energy: -260.563 Base-Backbone interact. energy: 0.277 local terms energy: -266.587444 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -69.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -904.526281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.526281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.526281 (E_RNA) where: Base-Base interactions energy: -622.386 where: short stacking energy: -252.609 Base-Backbone interact. energy: -1.454 local terms energy: -280.686598 where: bonds (distance) C4'-P energy: -53.144 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -55.379 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -75.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -866.682295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.682295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.682295 (E_RNA) where: Base-Base interactions energy: -581.409 where: short stacking energy: -233.611 Base-Backbone interact. energy: -0.597 local terms energy: -284.675801 where: bonds (distance) C4'-P energy: -58.463 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -77.470 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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -740.157207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.157207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.157207 (E_RNA) where: Base-Base interactions energy: -516.040 where: short stacking energy: -201.647 Base-Backbone interact. energy: -0.729 local terms energy: -223.388056 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -618.001957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.001957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.001957 (E_RNA) where: Base-Base interactions energy: -408.889 where: short stacking energy: -187.520 Base-Backbone interact. energy: -2.581 local terms energy: -206.531800 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -521.602236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.602236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.602236 (E_RNA) where: Base-Base interactions energy: -318.431 where: short stacking energy: -137.605 Base-Backbone interact. energy: -0.396 local terms energy: -202.775591 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -27.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -403.166535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.166535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.166535 (E_RNA) where: Base-Base interactions energy: -229.675 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.989 local terms energy: -172.502409 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -346.526974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.526974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.526974 (E_RNA) where: Base-Base interactions energy: -178.987 where: short stacking energy: -102.083 Base-Backbone interact. energy: 1.665 local terms energy: -169.205617 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -300.917462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.917462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.917462 (E_RNA) where: Base-Base interactions energy: -140.375 where: short stacking energy: -69.286 Base-Backbone interact. energy: 2.376 local terms energy: -162.918357 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: 7.873 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: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -947.621619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.621619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.621619 (E_RNA) where: Base-Base interactions energy: -669.396 where: short stacking energy: -286.346 Base-Backbone interact. energy: 0.357 local terms energy: -278.582164 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -82.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -919.492256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.492256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.492256 (E_RNA) where: Base-Base interactions energy: -646.041 where: short stacking energy: -255.976 Base-Backbone interact. energy: 2.458 local terms energy: -275.909678 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -78.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -898.951704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.951704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.951704 (E_RNA) where: Base-Base interactions energy: -613.750 where: short stacking energy: -253.375 Base-Backbone interact. energy: -0.462 local terms energy: -284.739916 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -40.635 tors. eta vs tors. theta energy: -81.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -876.444532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.444532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.444532 (E_RNA) where: Base-Base interactions energy: -608.474 where: short stacking energy: -241.627 Base-Backbone interact. energy: -1.630 local terms energy: -266.340365 where: bonds (distance) C4'-P energy: -55.202 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -74.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -727.732868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.732868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.732868 (E_RNA) where: Base-Base interactions energy: -504.811 where: short stacking energy: -209.006 Base-Backbone interact. energy: -0.866 local terms energy: -222.055827 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -654.589245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.589245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.589245 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -179.058 Base-Backbone interact. energy: -0.882 local terms energy: -225.698465 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -561.904268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.904268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.904268 (E_RNA) where: Base-Base interactions energy: -330.322 where: short stacking energy: -152.620 Base-Backbone interact. energy: -1.089 local terms energy: -230.493941 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -55.476 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -391.661281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.661281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.661281 (E_RNA) where: Base-Base interactions energy: -215.164 where: short stacking energy: -111.063 Base-Backbone interact. energy: -0.819 local terms energy: -175.677828 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -310.428913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.428913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.428913 (E_RNA) where: Base-Base interactions energy: -152.563 where: short stacking energy: -84.369 Base-Backbone interact. energy: -1.777 local terms energy: -156.088604 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -321.772190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.772190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.772190 (E_RNA) where: Base-Base interactions energy: -170.991 where: short stacking energy: -100.485 Base-Backbone interact. energy: 0.853 local terms energy: -151.634404 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -8.876 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: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -934.438401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.438401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.438401 (E_RNA) where: Base-Base interactions energy: -645.991 where: short stacking energy: -288.710 Base-Backbone interact. energy: 1.156 local terms energy: -289.603782 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -87.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -911.457236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.457236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.457236 (E_RNA) where: Base-Base interactions energy: -633.148 where: short stacking energy: -277.103 Base-Backbone interact. energy: -0.877 local terms energy: -277.432043 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -42.788 tors. eta vs tors. theta energy: -76.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -895.524730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.524730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.524730 (E_RNA) where: Base-Base interactions energy: -623.652 where: short stacking energy: -255.876 Base-Backbone interact. energy: 0.539 local terms energy: -272.411569 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -77.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -851.030229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.030229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.030229 (E_RNA) where: Base-Base interactions energy: -592.037 where: short stacking energy: -241.604 Base-Backbone interact. energy: 0.220 local terms energy: -259.213782 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -77.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -736.498212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.498212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.498212 (E_RNA) where: Base-Base interactions energy: -508.988 where: short stacking energy: -203.469 Base-Backbone interact. energy: 1.027 local terms energy: -228.537230 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -56.335 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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -647.838619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.838619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.838619 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.981 local terms energy: -223.480499 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -547.227715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.227715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.227715 (E_RNA) where: Base-Base interactions energy: -330.984 where: short stacking energy: -161.310 Base-Backbone interact. energy: -1.731 local terms energy: -214.513230 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -27.049 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: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -449.330107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.330107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.330107 (E_RNA) where: Base-Base interactions energy: -286.917 where: short stacking energy: -143.169 Base-Backbone interact. energy: -1.515 local terms energy: -160.897916 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -9.098 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: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -331.083650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.083650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.083650 (E_RNA) where: Base-Base interactions energy: -170.419 where: short stacking energy: -102.404 Base-Backbone interact. energy: -0.869 local terms energy: -159.795587 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -4.836 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: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -296.580913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.580913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.580913 (E_RNA) where: Base-Base interactions energy: -145.705 where: short stacking energy: -73.662 Base-Backbone interact. energy: -1.288 local terms energy: -149.587815 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -52.284 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -934.632368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.632368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.632368 (E_RNA) where: Base-Base interactions energy: -631.509 where: short stacking energy: -282.416 Base-Backbone interact. energy: -0.376 local terms energy: -302.746552 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -60.737 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -88.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -909.369851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.369851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.369851 (E_RNA) where: Base-Base interactions energy: -627.876 where: short stacking energy: -277.418 Base-Backbone interact. energy: -1.144 local terms energy: -280.349726 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -55.772 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -78.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -867.867083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.867083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.867083 (E_RNA) where: Base-Base interactions energy: -601.813 where: short stacking energy: -250.457 Base-Backbone interact. energy: -0.977 local terms energy: -265.077223 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -32.328 tors. eta vs tors. theta energy: -74.064 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -885.152459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.152459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.152459 (E_RNA) where: Base-Base interactions energy: -621.806 where: short stacking energy: -255.209 Base-Backbone interact. energy: -0.422 local terms energy: -262.924785 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -44.404 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -77.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -761.513317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.513317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.513317 (E_RNA) where: Base-Base interactions energy: -524.420 where: short stacking energy: -210.947 Base-Backbone interact. energy: 0.389 local terms energy: -237.481878 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -56.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -637.297403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.297403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.297403 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -188.046 Base-Backbone interact. energy: -1.231 local terms energy: -230.333745 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -48.716 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -590.467895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.467895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.467895 (E_RNA) where: Base-Base interactions energy: -387.018 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.415 local terms energy: -203.034542 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -47.163 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -503.123194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.123194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.123194 (E_RNA) where: Base-Base interactions energy: -324.587 where: short stacking energy: -134.708 Base-Backbone interact. energy: -1.060 local terms energy: -177.476200 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -328.158198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.158198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.158198 (E_RNA) where: Base-Base interactions energy: -159.245 where: short stacking energy: -76.243 Base-Backbone interact. energy: -1.039 local terms energy: -167.874092 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -321.118550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.118550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.118550 (E_RNA) where: Base-Base interactions energy: -149.590 where: short stacking energy: -89.425 Base-Backbone interact. energy: -1.407 local terms energy: -170.121571 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -926.580358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.580358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.580358 (E_RNA) where: Base-Base interactions energy: -642.292 where: short stacking energy: -267.832 Base-Backbone interact. energy: -0.631 local terms energy: -283.657086 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -89.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -912.177181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.177181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.177181 (E_RNA) where: Base-Base interactions energy: -637.368 where: short stacking energy: -271.601 Base-Backbone interact. energy: 0.729 local terms energy: -275.537620 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -74.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -881.000750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.000750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.000750 (E_RNA) where: Base-Base interactions energy: -597.594 where: short stacking energy: -260.936 Base-Backbone interact. energy: -0.352 local terms energy: -283.054672 where: bonds (distance) C4'-P energy: -55.224 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -59.762 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -80.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -880.660860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.660860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.660860 (E_RNA) where: Base-Base interactions energy: -620.924 where: short stacking energy: -252.761 Base-Backbone interact. energy: -0.521 local terms energy: -259.215749 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -76.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -746.087330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.087330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.087330 (E_RNA) where: Base-Base interactions energy: -530.063 where: short stacking energy: -227.094 Base-Backbone interact. energy: -0.614 local terms energy: -215.410651 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -36.096 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -624.963404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.963404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.963404 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -177.815 Base-Backbone interact. energy: 0.108 local terms energy: -215.177340 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -608.283917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.283917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.283917 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -181.946 Base-Backbone interact. energy: -0.845 local terms energy: -202.829556 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -47.257 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -33.191 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -469.046611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.046611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.046611 (E_RNA) where: Base-Base interactions energy: -290.416 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.235 local terms energy: -178.395644 where: bonds (distance) C4'-P energy: -39.080 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -48.655 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -18.435 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -323.645992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.645992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.645992 (E_RNA) where: Base-Base interactions energy: -172.634 where: short stacking energy: -88.994 Base-Backbone interact. energy: 0.977 local terms energy: -151.989064 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -304.962562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.962562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.962562 (E_RNA) where: Base-Base interactions energy: -163.306 where: short stacking energy: -92.991 Base-Backbone interact. energy: -0.692 local terms energy: -140.964778 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: 13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -953.763192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.763192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.763192 (E_RNA) where: Base-Base interactions energy: -665.941 where: short stacking energy: -272.090 Base-Backbone interact. energy: -0.735 local terms energy: -287.086626 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -77.662 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -930.508070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.508070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.508070 (E_RNA) where: Base-Base interactions energy: -635.956 where: short stacking energy: -273.857 Base-Backbone interact. energy: 1.261 local terms energy: -295.812832 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -87.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -878.931282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.931282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.931282 (E_RNA) where: Base-Base interactions energy: -615.883 where: short stacking energy: -249.015 Base-Backbone interact. energy: -0.158 local terms energy: -262.890407 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -39.522 tors. eta vs tors. theta energy: -73.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -866.464720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.464720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.464720 (E_RNA) where: Base-Base interactions energy: -606.122 where: short stacking energy: -260.585 Base-Backbone interact. energy: -0.694 local terms energy: -259.648396 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -85.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -760.311731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.311731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.311731 (E_RNA) where: Base-Base interactions energy: -520.504 where: short stacking energy: -222.136 Base-Backbone interact. energy: -1.561 local terms energy: -238.247138 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -626.866717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.866717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.866717 (E_RNA) where: Base-Base interactions energy: -434.115 where: short stacking energy: -196.083 Base-Backbone interact. energy: -0.084 local terms energy: -192.668038 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -586.943521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.943521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.943521 (E_RNA) where: Base-Base interactions energy: -387.547 where: short stacking energy: -152.867 Base-Backbone interact. energy: 0.179 local terms energy: -199.575813 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -29.550 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -528.809247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.809247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.809247 (E_RNA) where: Base-Base interactions energy: -331.894 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.409 local terms energy: -196.506360 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -325.280600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.280600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.280600 (E_RNA) where: Base-Base interactions energy: -178.677 where: short stacking energy: -111.333 Base-Backbone interact. energy: 0.827 local terms energy: -147.430068 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -303.477775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.477775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.477775 (E_RNA) where: Base-Base interactions energy: -143.904 where: short stacking energy: -89.016 Base-Backbone interact. energy: -0.795 local terms energy: -158.779198 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -52.331 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -25.015 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: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -934.641488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.641488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.641488 (E_RNA) where: Base-Base interactions energy: -649.823 where: short stacking energy: -273.206 Base-Backbone interact. energy: -1.142 local terms energy: -283.676526 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -43.174 tors. eta vs tors. theta energy: -73.137 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: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -925.257959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.257959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.257959 (E_RNA) where: Base-Base interactions energy: -641.070 where: short stacking energy: -270.971 Base-Backbone interact. energy: -1.354 local terms energy: -282.833820 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -66.677 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -80.301 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: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -880.656392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.656392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.656392 (E_RNA) where: Base-Base interactions energy: -614.349 where: short stacking energy: -244.059 Base-Backbone interact. energy: -2.748 local terms energy: -263.559959 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -77.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -843.357064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.357064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.357064 (E_RNA) where: Base-Base interactions energy: -574.479 where: short stacking energy: -251.656 Base-Backbone interact. energy: -0.478 local terms energy: -268.400247 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -73.380 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: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -737.607920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.607920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.607920 (E_RNA) where: Base-Base interactions energy: -515.566 where: short stacking energy: -196.378 Base-Backbone interact. energy: -2.561 local terms energy: -219.481368 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -601.516510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.516510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.516510 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.793 local terms energy: -208.782840 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -575.266641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.266641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.266641 (E_RNA) where: Base-Base interactions energy: -397.560 where: short stacking energy: -144.708 Base-Backbone interact. energy: -1.174 local terms energy: -176.531850 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -533.811009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.811009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.811009 (E_RNA) where: Base-Base interactions energy: -340.075 where: short stacking energy: -153.742 Base-Backbone interact. energy: -2.600 local terms energy: -191.135501 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -334.090207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.090207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.090207 (E_RNA) where: Base-Base interactions energy: -170.388 where: short stacking energy: -104.648 Base-Backbone interact. energy: 0.874 local terms energy: -164.576124 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -311.301060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.301060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.301060 (E_RNA) where: Base-Base interactions energy: -149.483 where: short stacking energy: -80.230 Base-Backbone interact. energy: -0.527 local terms energy: -161.291661 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -947.418872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.418872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.418872 (E_RNA) where: Base-Base interactions energy: -661.879 where: short stacking energy: -264.034 Base-Backbone interact. energy: -0.643 local terms energy: -284.896366 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -41.473 tors. eta vs tors. theta energy: -76.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -924.863667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.863667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.863667 (E_RNA) where: Base-Base interactions energy: -631.266 where: short stacking energy: -256.226 Base-Backbone interact. energy: -0.251 local terms energy: -293.346606 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -78.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -888.108069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.108069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.108069 (E_RNA) where: Base-Base interactions energy: -631.689 where: short stacking energy: -265.094 Base-Backbone interact. energy: -0.773 local terms energy: -255.646122 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -76.666 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: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -831.424549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.424549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.424549 (E_RNA) where: Base-Base interactions energy: -565.835 where: short stacking energy: -232.222 Base-Backbone interact. energy: -0.985 local terms energy: -264.605102 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -65.743 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -718.123075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.123075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.123075 (E_RNA) where: Base-Base interactions energy: -478.788 where: short stacking energy: -202.138 Base-Backbone interact. energy: -1.283 local terms energy: -238.052083 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -656.864777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.864777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.864777 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -199.805 Base-Backbone interact. energy: -0.362 local terms energy: -218.208893 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -562.929266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.929266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.929266 (E_RNA) where: Base-Base interactions energy: -353.003 where: short stacking energy: -145.170 Base-Backbone interact. energy: 3.441 local terms energy: -213.367753 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -603.448918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.448918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448918 (E_RNA) where: Base-Base interactions energy: -401.538 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.567 local terms energy: -201.344394 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -34.750 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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -339.498188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.498188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.498188 (E_RNA) where: Base-Base interactions energy: -164.649 where: short stacking energy: -94.309 Base-Backbone interact. energy: -0.399 local terms energy: -174.450190 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -309.733756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.733756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.733756 (E_RNA) where: Base-Base interactions energy: -143.584 where: short stacking energy: -82.845 Base-Backbone interact. energy: 0.781 local terms energy: -166.931185 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -945.995341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.995341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.995341 (E_RNA) where: Base-Base interactions energy: -651.719 where: short stacking energy: -271.171 Base-Backbone interact. energy: -0.940 local terms energy: -293.336284 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -44.446 tors. eta vs tors. theta energy: -76.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -936.111039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.111039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.111039 (E_RNA) where: Base-Base interactions energy: -635.860 where: short stacking energy: -280.110 Base-Backbone interact. energy: -0.706 local terms energy: -299.544921 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -85.822 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -888.880019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.880019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.880019 (E_RNA) where: Base-Base interactions energy: -628.896 where: short stacking energy: -259.480 Base-Backbone interact. energy: 0.193 local terms energy: -260.176958 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -76.010 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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -809.913841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.913841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.913841 (E_RNA) where: Base-Base interactions energy: -565.655 where: short stacking energy: -239.985 Base-Backbone interact. energy: 0.404 local terms energy: -244.663521 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -54.132 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -776.805745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.805745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.805745 (E_RNA) where: Base-Base interactions energy: -545.807 where: short stacking energy: -236.567 Base-Backbone interact. energy: 1.712 local terms energy: -232.710785 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -62.749 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: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -674.115069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.115069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.115069 (E_RNA) where: Base-Base interactions energy: -447.902 where: short stacking energy: -185.931 Base-Backbone interact. energy: -0.330 local terms energy: -225.883005 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -611.207062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.207062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.207062 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -171.987 Base-Backbone interact. energy: -1.791 local terms energy: -194.249631 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -54.440 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -565.723624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.723624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.723624 (E_RNA) where: Base-Base interactions energy: -366.603 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.319 local terms energy: -198.801548 where: bonds (distance) C4'-P energy: -46.727 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -319.185163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.185163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.185163 (E_RNA) where: Base-Base interactions energy: -144.585 where: short stacking energy: -84.268 Base-Backbone interact. energy: -0.604 local terms energy: -173.995917 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -16.249 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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -302.326641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.326641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.326641 (E_RNA) where: Base-Base interactions energy: -147.725 where: short stacking energy: -80.598 Base-Backbone interact. energy: -1.499 local terms energy: -153.103166 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -53.339 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: 8.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -935.146981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.146981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.146981 (E_RNA) where: Base-Base interactions energy: -668.759 where: short stacking energy: -282.063 Base-Backbone interact. energy: -0.843 local terms energy: -265.544775 where: bonds (distance) C4'-P energy: -55.057 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -79.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -923.475139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.475139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.475139 (E_RNA) where: Base-Base interactions energy: -632.414 where: short stacking energy: -263.494 Base-Backbone interact. energy: 0.064 local terms energy: -291.124572 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -78.893 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: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -846.541603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.541603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.541603 (E_RNA) where: Base-Base interactions energy: -591.475 where: short stacking energy: -232.050 Base-Backbone interact. energy: -0.702 local terms energy: -254.364415 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -74.022 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -869.053556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.053556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.053556 (E_RNA) where: Base-Base interactions energy: -595.762 where: short stacking energy: -248.872 Base-Backbone interact. energy: -1.627 local terms energy: -271.664185 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -55.524 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -76.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -774.781881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.781881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.781881 (E_RNA) where: Base-Base interactions energy: -534.942 where: short stacking energy: -218.009 Base-Backbone interact. energy: -0.848 local terms energy: -238.991579 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -622.949844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.949844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.949844 (E_RNA) where: Base-Base interactions energy: -399.817 where: short stacking energy: -162.504 Base-Backbone interact. energy: -1.827 local terms energy: -221.305405 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -33.139 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: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -600.065548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.065548 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -161.150 Base-Backbone interact. energy: 0.097 local terms energy: -201.216286 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -40.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -568.415668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415668 (E_RNA) where: Base-Base interactions energy: -367.882 where: short stacking energy: -155.041 Base-Backbone interact. energy: 2.272 local terms energy: -202.805467 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -318.953957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.953957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.953957 (E_RNA) where: Base-Base interactions energy: -157.112 where: short stacking energy: -85.941 Base-Backbone interact. energy: -0.399 local terms energy: -161.442251 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -24.667 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: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -301.482500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.482500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.482500 (E_RNA) where: Base-Base interactions energy: -154.575 where: short stacking energy: -76.250 Base-Backbone interact. energy: -1.102 local terms energy: -145.805732 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -941.912497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.912497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.912497 (E_RNA) where: Base-Base interactions energy: -660.414 where: short stacking energy: -275.272 Base-Backbone interact. energy: -0.919 local terms energy: -280.579954 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -86.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -912.936064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.936064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.936064 (E_RNA) where: Base-Base interactions energy: -626.607 where: short stacking energy: -262.815 Base-Backbone interact. energy: -0.995 local terms energy: -285.334516 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -75.488 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: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -846.080236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.080236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.080236 (E_RNA) where: Base-Base interactions energy: -577.081 where: short stacking energy: -233.406 Base-Backbone interact. energy: -1.113 local terms energy: -267.886444 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -70.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -876.849880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.849880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.849880 (E_RNA) where: Base-Base interactions energy: -620.648 where: short stacking energy: -244.422 Base-Backbone interact. energy: -0.116 local terms energy: -256.086675 where: bonds (distance) C4'-P energy: -49.245 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -72.412 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -754.117895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.117895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.117895 (E_RNA) where: Base-Base interactions energy: -506.531 where: short stacking energy: -203.915 Base-Backbone interact. energy: 3.181 local terms energy: -250.768495 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -618.603222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.603222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.603222 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -176.343 Base-Backbone interact. energy: -0.196 local terms energy: -214.789935 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -619.050412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.050412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.050412 (E_RNA) where: Base-Base interactions energy: -402.289 where: short stacking energy: -182.594 Base-Backbone interact. energy: 1.158 local terms energy: -217.919761 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -47.662 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: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -546.687813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.687813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.687813 (E_RNA) where: Base-Base interactions energy: -365.280 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.928 local terms energy: -180.479351 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -31.147 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -327.706731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.706731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.706731 (E_RNA) where: Base-Base interactions energy: -145.020 where: short stacking energy: -82.320 Base-Backbone interact. energy: -0.908 local terms energy: -181.777871 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -31.549 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: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -317.054917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.054917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.054917 (E_RNA) where: Base-Base interactions energy: -170.178 where: short stacking energy: -96.207 Base-Backbone interact. energy: -0.594 local terms energy: -146.282501 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -9.489 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -948.733189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.733189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.733189 (E_RNA) where: Base-Base interactions energy: -672.151 where: short stacking energy: -276.858 Base-Backbone interact. energy: -0.540 local terms energy: -276.042262 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -86.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -909.965658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.965658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.965658 (E_RNA) where: Base-Base interactions energy: -628.163 where: short stacking energy: -256.012 Base-Backbone interact. energy: -2.449 local terms energy: -279.353155 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -41.086 tors. eta vs tors. theta energy: -78.691 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: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -869.624704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.624704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.624704 (E_RNA) where: Base-Base interactions energy: -598.488 where: short stacking energy: -250.833 Base-Backbone interact. energy: 0.364 local terms energy: -271.501152 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -74.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -832.268651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.268651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.268651 (E_RNA) where: Base-Base interactions energy: -569.758 where: short stacking energy: -247.875 Base-Backbone interact. energy: -0.533 local terms energy: -261.978397 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -74.537 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -756.581357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.581357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.581357 (E_RNA) where: Base-Base interactions energy: -516.441 where: short stacking energy: -226.358 Base-Backbone interact. energy: -2.678 local terms energy: -237.461853 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -61.165 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -638.811858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.811858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.811858 (E_RNA) where: Base-Base interactions energy: -398.485 where: short stacking energy: -175.678 Base-Backbone interact. energy: -0.983 local terms energy: -239.343485 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -615.393062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.393062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.393062 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -175.805 Base-Backbone interact. energy: -1.043 local terms energy: -220.466304 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -543.829892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.829892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.829892 (E_RNA) where: Base-Base interactions energy: -342.655 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.462 local terms energy: -200.712965 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -329.868805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.868805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.868805 (E_RNA) where: Base-Base interactions energy: -164.498 where: short stacking energy: -89.958 Base-Backbone interact. energy: -1.314 local terms energy: -164.056631 where: bonds (distance) C4'-P energy: -47.151 bonds (distance) P-C4' energy: -58.692 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -307.602160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.602160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.602160 (E_RNA) where: Base-Base interactions energy: -161.108 where: short stacking energy: -86.259 Base-Backbone interact. energy: 1.930 local terms energy: -148.424981 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -936.513521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.513521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.513521 (E_RNA) where: Base-Base interactions energy: -661.753 where: short stacking energy: -287.861 Base-Backbone interact. energy: -1.470 local terms energy: -273.290783 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -48.675 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -86.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -906.638164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.638164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.638164 (E_RNA) where: Base-Base interactions energy: -637.369 where: short stacking energy: -271.575 Base-Backbone interact. energy: 0.618 local terms energy: -269.887137 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -76.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -882.989999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.989999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.989999 (E_RNA) where: Base-Base interactions energy: -633.251 where: short stacking energy: -264.793 Base-Backbone interact. energy: -0.543 local terms energy: -249.196561 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -69.954 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: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -777.527445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.527445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.527445 (E_RNA) where: Base-Base interactions energy: -541.729 where: short stacking energy: -227.162 Base-Backbone interact. energy: 0.899 local terms energy: -236.697631 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -57.087 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -847.855154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.855154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.855154 (E_RNA) where: Base-Base interactions energy: -593.582 where: short stacking energy: -254.220 Base-Backbone interact. energy: 1.365 local terms energy: -255.637731 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -58.306 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -75.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -622.227952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.227952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.227952 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -175.133 Base-Backbone interact. energy: 4.597 local terms energy: -226.128640 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -51.958 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -612.569315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.569315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.569315 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -172.904 Base-Backbone interact. energy: 0.949 local terms energy: -216.123899 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -545.261380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.261380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.261380 (E_RNA) where: Base-Base interactions energy: -355.101 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.824 local terms energy: -189.336150 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -345.172435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.172435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.172435 (E_RNA) where: Base-Base interactions energy: -200.552 where: short stacking energy: -93.235 Base-Backbone interact. energy: -2.318 local terms energy: -142.302449 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -0.628 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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -317.869446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.869446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.869446 (E_RNA) where: Base-Base interactions energy: -165.517 where: short stacking energy: -97.527 Base-Backbone interact. energy: -0.761 local terms energy: -151.592110 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -3.180 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: 354 Temperature: 0.900000 Total energy: -946.314717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.314717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.314717 (E_RNA) where: Base-Base interactions energy: -667.001 where: short stacking energy: -270.938 Base-Backbone interact. energy: -1.099 local terms energy: -278.214450 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -82.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -911.607746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.607746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.607746 (E_RNA) where: Base-Base interactions energy: -641.755 where: short stacking energy: -280.246 Base-Backbone interact. energy: -1.525 local terms energy: -268.327396 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -72.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -908.862261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.862261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.862261 (E_RNA) where: Base-Base interactions energy: -646.446 where: short stacking energy: -250.072 Base-Backbone interact. energy: -1.038 local terms energy: -261.379042 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -76.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -777.807151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.807151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.807151 (E_RNA) where: Base-Base interactions energy: -536.010 where: short stacking energy: -229.855 Base-Backbone interact. energy: -0.341 local terms energy: -241.456870 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -65.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -853.544378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.544378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.544378 (E_RNA) where: Base-Base interactions energy: -594.875 where: short stacking energy: -245.038 Base-Backbone interact. energy: 0.905 local terms energy: -259.574124 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -49.345 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -74.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -640.226428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.226428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.226428 (E_RNA) where: Base-Base interactions energy: -434.962 where: short stacking energy: -172.997 Base-Backbone interact. energy: 3.234 local terms energy: -208.497513 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -42.035 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: 354 Temperature: 1.200000 Total energy: -579.062350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.062350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.062350 (E_RNA) where: Base-Base interactions energy: -370.096 where: short stacking energy: -167.279 Base-Backbone interact. energy: -2.318 local terms energy: -206.649203 where: bonds (distance) C4'-P energy: -54.135 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -40.215 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -469.590856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.590856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.590856 (E_RNA) where: Base-Base interactions energy: -294.952 where: short stacking energy: -136.049 Base-Backbone interact. energy: -0.171 local terms energy: -174.468423 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -299.420218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.420218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.420218 (E_RNA) where: Base-Base interactions energy: -154.931 where: short stacking energy: -97.822 Base-Backbone interact. energy: -0.751 local terms energy: -143.738408 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -4.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -332.336078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.336078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.336078 (E_RNA) where: Base-Base interactions energy: -176.952 where: short stacking energy: -95.899 Base-Backbone interact. energy: 4.744 local terms energy: -160.128377 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -40.753 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -939.624179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.624179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.624179 (E_RNA) where: Base-Base interactions energy: -649.930 where: short stacking energy: -268.549 Base-Backbone interact. energy: 0.352 local terms energy: -290.045727 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -58.239 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -87.791 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: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -929.501419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.501419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.501419 (E_RNA) where: Base-Base interactions energy: -632.764 where: short stacking energy: -282.220 Base-Backbone interact. energy: -1.133 local terms energy: -295.604067 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -81.156 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -902.994437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.994437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.994437 (E_RNA) where: Base-Base interactions energy: -626.913 where: short stacking energy: -254.458 Base-Backbone interact. energy: -0.621 local terms energy: -275.460670 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -80.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -819.213139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.213139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.213139 (E_RNA) where: Base-Base interactions energy: -558.363 where: short stacking energy: -231.172 Base-Backbone interact. energy: -1.597 local terms energy: -259.252665 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -69.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -798.074466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.074466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.074466 (E_RNA) where: Base-Base interactions energy: -539.214 where: short stacking energy: -209.728 Base-Backbone interact. energy: -0.487 local terms energy: -258.373383 where: bonds (distance) C4'-P energy: -57.257 bonds (distance) P-C4' energy: -48.479 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -63.228 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: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -617.560044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.560044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.560044 (E_RNA) where: Base-Base interactions energy: -422.723 where: short stacking energy: -167.948 Base-Backbone interact. energy: -1.370 local terms energy: -193.467575 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -28.007 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: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -601.519076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.519076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519076 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -176.071 Base-Backbone interact. energy: 0.241 local terms energy: -182.572299 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -434.943530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.943530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.943530 (E_RNA) where: Base-Base interactions energy: -267.761 where: short stacking energy: -126.460 Base-Backbone interact. energy: 0.012 local terms energy: -167.194697 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -15.201 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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -404.983227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.983227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.983227 (E_RNA) where: Base-Base interactions energy: -232.626 where: short stacking energy: -120.394 Base-Backbone interact. energy: -0.449 local terms energy: -171.908095 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -13.133 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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -313.555603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.555603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.555603 (E_RNA) where: Base-Base interactions energy: -162.708 where: short stacking energy: -79.959 Base-Backbone interact. energy: -3.918 local terms energy: -146.929899 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: 2.421 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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -939.259109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.259109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.259109 (E_RNA) where: Base-Base interactions energy: -655.589 where: short stacking energy: -281.164 Base-Backbone interact. energy: -0.133 local terms energy: -283.537711 where: bonds (distance) C4'-P energy: -46.973 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -64.509 flat angles P-C4'-P energy: -37.725 tors. eta vs tors. theta energy: -85.110 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: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -915.195969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.195969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.195969 (E_RNA) where: Base-Base interactions energy: -640.835 where: short stacking energy: -263.315 Base-Backbone interact. energy: -0.142 local terms energy: -274.219384 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -64.920 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -78.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -880.985376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.985376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.985376 (E_RNA) where: Base-Base interactions energy: -620.256 where: short stacking energy: -258.049 Base-Backbone interact. energy: -0.310 local terms energy: -260.418868 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -71.241 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: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -838.217000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.217000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.217000 (E_RNA) where: Base-Base interactions energy: -564.093 where: short stacking energy: -237.583 Base-Backbone interact. energy: -0.094 local terms energy: -274.030739 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -59.962 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -76.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -790.105271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.105271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.105271 (E_RNA) where: Base-Base interactions energy: -533.650 where: short stacking energy: -222.113 Base-Backbone interact. energy: -0.443 local terms energy: -256.012111 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -68.630 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -624.542339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.542339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.542339 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -172.028 Base-Backbone interact. energy: 2.384 local terms energy: -214.536592 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -612.021019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.021019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.021019 (E_RNA) where: Base-Base interactions energy: -391.833 where: short stacking energy: -181.549 Base-Backbone interact. energy: 0.991 local terms energy: -221.178942 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -46.316 flat angles C4'-P-C4' energy: -53.073 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -429.632438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.632438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.632438 (E_RNA) where: Base-Base interactions energy: -231.414 where: short stacking energy: -115.780 Base-Backbone interact. energy: 1.332 local terms energy: -199.551018 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -54.145 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -42.460 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: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -426.383190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.383190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.383190 (E_RNA) where: Base-Base interactions energy: -266.231 where: short stacking energy: -121.146 Base-Backbone interact. energy: -1.672 local terms energy: -158.480099 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -339.275668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.275668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.275668 (E_RNA) where: Base-Base interactions energy: -187.122 where: short stacking energy: -103.228 Base-Backbone interact. energy: -0.461 local terms energy: -151.692656 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -941.538131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.538131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.538131 (E_RNA) where: Base-Base interactions energy: -663.199 where: short stacking energy: -275.962 Base-Backbone interact. energy: -0.369 local terms energy: -277.970871 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -42.938 tors. eta vs tors. theta energy: -84.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -903.824101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.824101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.824101 (E_RNA) where: Base-Base interactions energy: -618.515 where: short stacking energy: -263.864 Base-Backbone interact. energy: -2.015 local terms energy: -283.294497 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -73.919 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -888.321357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.321357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.321357 (E_RNA) where: Base-Base interactions energy: -631.242 where: short stacking energy: -252.842 Base-Backbone interact. energy: -0.754 local terms energy: -256.325821 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -68.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -823.443310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.443310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.443310 (E_RNA) where: Base-Base interactions energy: -560.459 where: short stacking energy: -232.586 Base-Backbone interact. energy: -0.260 local terms energy: -262.724144 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -76.628 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -751.342379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.342379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.342379 (E_RNA) where: Base-Base interactions energy: -517.909 where: short stacking energy: -209.695 Base-Backbone interact. energy: -1.426 local terms energy: -232.007088 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -56.998 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -61.285 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: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -641.859151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.859151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.859151 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -177.151 Base-Backbone interact. energy: -2.208 local terms energy: -217.278078 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -591.106052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.106052 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -169.542 Base-Backbone interact. energy: -1.502 local terms energy: -193.929139 where: bonds (distance) C4'-P energy: -43.879 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -385.468356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.468356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.468356 (E_RNA) where: Base-Base interactions energy: -210.545 where: short stacking energy: -115.983 Base-Backbone interact. energy: -2.989 local terms energy: -171.934498 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -55.737 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -4.692 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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -370.945998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.945998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.945998 (E_RNA) where: Base-Base interactions energy: -216.931 where: short stacking energy: -100.880 Base-Backbone interact. energy: 0.916 local terms energy: -154.930068 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -288.271217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.271217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.271217 (E_RNA) where: Base-Base interactions energy: -130.498 where: short stacking energy: -86.223 Base-Backbone interact. energy: 2.529 local terms energy: -160.301875 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -1.624 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: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -946.311585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.311585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.311585 (E_RNA) where: Base-Base interactions energy: -658.817 where: short stacking energy: -272.557 Base-Backbone interact. energy: 0.116 local terms energy: -287.610792 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -63.386 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -87.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -917.683720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.683720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.683720 (E_RNA) where: Base-Base interactions energy: -638.523 where: short stacking energy: -284.178 Base-Backbone interact. energy: -1.783 local terms energy: -277.377897 where: bonds (distance) C4'-P energy: -43.201 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -84.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -893.036956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.036956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.036956 (E_RNA) where: Base-Base interactions energy: -628.748 where: short stacking energy: -257.277 Base-Backbone interact. energy: -0.202 local terms energy: -264.087588 where: bonds (distance) C4'-P energy: -49.843 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -82.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -850.608472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.608472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.608472 (E_RNA) where: Base-Base interactions energy: -566.675 where: short stacking energy: -239.698 Base-Backbone interact. energy: -0.088 local terms energy: -283.846143 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -82.662 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -753.404703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.404703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.404703 (E_RNA) where: Base-Base interactions energy: -515.812 where: short stacking energy: -207.041 Base-Backbone interact. energy: 1.212 local terms energy: -238.804965 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -59.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -655.301143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.301143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.301143 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -210.025 Base-Backbone interact. energy: -0.627 local terms energy: -225.932959 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -57.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -622.309286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.309286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.309286 (E_RNA) where: Base-Base interactions energy: -410.856 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.091 local terms energy: -211.361864 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -45.633 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: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -395.407236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.407236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.407236 (E_RNA) where: Base-Base interactions energy: -214.545 where: short stacking energy: -105.785 Base-Backbone interact. energy: 0.174 local terms energy: -181.035722 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -7.768 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: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -388.942758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.942758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.942758 (E_RNA) where: Base-Base interactions energy: -211.117 where: short stacking energy: -108.976 Base-Backbone interact. energy: -0.415 local terms energy: -177.410805 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -4.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -276.536442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.536442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.536442 (E_RNA) where: Base-Base interactions energy: -144.986 where: short stacking energy: -80.880 Base-Backbone interact. energy: 0.202 local terms energy: -131.752049 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -51.503 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: 2.429 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: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -940.870333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.870333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.870333 (E_RNA) where: Base-Base interactions energy: -651.860 where: short stacking energy: -271.090 Base-Backbone interact. energy: 1.764 local terms energy: -290.774869 where: bonds (distance) C4'-P energy: -48.877 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -84.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -918.854523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.854523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.854523 (E_RNA) where: Base-Base interactions energy: -626.550 where: short stacking energy: -268.488 Base-Backbone interact. energy: -1.475 local terms energy: -290.829482 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -44.167 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -906.857976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.857976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.857976 (E_RNA) where: Base-Base interactions energy: -636.327 where: short stacking energy: -255.441 Base-Backbone interact. energy: 0.226 local terms energy: -270.756834 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -79.690 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: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -824.901749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.901749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.901749 (E_RNA) where: Base-Base interactions energy: -563.799 where: short stacking energy: -243.479 Base-Backbone interact. energy: 0.364 local terms energy: -261.466976 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -81.711 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: 359 Temperature: 1.100000 Total energy: -771.581429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.581429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.581429 (E_RNA) where: Base-Base interactions energy: -537.141 where: short stacking energy: -212.035 Base-Backbone interact. energy: -1.674 local terms energy: -232.766268 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -60.449 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: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -650.585387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.585387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.585387 (E_RNA) where: Base-Base interactions energy: -434.893 where: short stacking energy: -180.586 Base-Backbone interact. energy: 0.584 local terms energy: -216.276509 where: bonds (distance) C4'-P energy: -50.026 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -41.388 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -610.916690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.916690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.916690 (E_RNA) where: Base-Base interactions energy: -400.806 where: short stacking energy: -168.856 Base-Backbone interact. energy: -1.081 local terms energy: -209.029302 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -50.647 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -385.050275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.050275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.050275 (E_RNA) where: Base-Base interactions energy: -208.399 where: short stacking energy: -112.337 Base-Backbone interact. energy: -1.245 local terms energy: -175.406020 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -13.058 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -355.077200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.077200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.077200 (E_RNA) where: Base-Base interactions energy: -188.585 where: short stacking energy: -118.008 Base-Backbone interact. energy: -0.184 local terms energy: -166.308519 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -286.618623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.618623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.618623 (E_RNA) where: Base-Base interactions energy: -141.100 where: short stacking energy: -91.417 Base-Backbone interact. energy: -1.088 local terms energy: -144.430695 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -938.873304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.873304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.873304 (E_RNA) where: Base-Base interactions energy: -649.176 where: short stacking energy: -279.988 Base-Backbone interact. energy: -1.199 local terms energy: -288.497882 where: bonds (distance) C4'-P energy: -53.726 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -81.490 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -934.487019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.487019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.487019 (E_RNA) where: Base-Base interactions energy: -641.303 where: short stacking energy: -273.323 Base-Backbone interact. energy: -0.684 local terms energy: -292.500442 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -58.883 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -88.257 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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -893.712086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.712086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.712086 (E_RNA) where: Base-Base interactions energy: -633.730 where: short stacking energy: -258.322 Base-Backbone interact. energy: -1.017 local terms energy: -258.964906 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -79.958 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: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -860.364954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.364954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.364954 (E_RNA) where: Base-Base interactions energy: -588.891 where: short stacking energy: -249.945 Base-Backbone interact. energy: -0.579 local terms energy: -270.894763 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -76.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -752.215604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.215604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.215604 (E_RNA) where: Base-Base interactions energy: -508.257 where: short stacking energy: -218.503 Base-Backbone interact. energy: -1.405 local terms energy: -242.554373 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -50.448 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -57.693 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -632.981713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.981713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.981713 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -190.493 Base-Backbone interact. energy: -1.080 local terms energy: -217.591731 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -633.362026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.362026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.362026 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -192.449 Base-Backbone interact. energy: -0.235 local terms energy: -210.377278 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -44.520 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: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -423.522924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.522924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.522924 (E_RNA) where: Base-Base interactions energy: -258.990 where: short stacking energy: -125.050 Base-Backbone interact. energy: -1.008 local terms energy: -163.524521 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -352.676583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.676583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.676583 (E_RNA) where: Base-Base interactions energy: -196.448 where: short stacking energy: -116.040 Base-Backbone interact. energy: -0.331 local terms energy: -155.898286 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -19.709 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: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -294.663371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.663371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.663371 (E_RNA) where: Base-Base interactions energy: -167.855 where: short stacking energy: -84.799 Base-Backbone interact. energy: -0.195 local terms energy: -126.612598 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -51.837 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -951.644110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.644110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.644110 (E_RNA) where: Base-Base interactions energy: -672.523 where: short stacking energy: -266.641 Base-Backbone interact. energy: -0.817 local terms energy: -278.304631 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -82.528 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: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -927.440566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.440566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.440566 (E_RNA) where: Base-Base interactions energy: -632.635 where: short stacking energy: -283.880 Base-Backbone interact. energy: -0.970 local terms energy: -293.835855 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -91.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -891.496809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.496809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.496809 (E_RNA) where: Base-Base interactions energy: -628.583 where: short stacking energy: -248.592 Base-Backbone interact. energy: -1.789 local terms energy: -261.124619 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -58.565 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -78.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -867.719054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.719054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.719054 (E_RNA) where: Base-Base interactions energy: -594.423 where: short stacking energy: -256.259 Base-Backbone interact. energy: -0.278 local terms energy: -273.018158 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -56.029 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -78.989 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: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -775.224289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.224289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.224289 (E_RNA) where: Base-Base interactions energy: -544.708 where: short stacking energy: -216.009 Base-Backbone interact. energy: -0.515 local terms energy: -230.001464 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -56.647 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -645.738875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.738875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.738875 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -186.143 Base-Backbone interact. energy: -0.679 local terms energy: -222.828876 where: bonds (distance) C4'-P energy: -48.449 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -48.996 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: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -627.992807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.992807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.992807 (E_RNA) where: Base-Base interactions energy: -396.682 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.197 local terms energy: -231.113125 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -57.825 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -473.615198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.615198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.615198 (E_RNA) where: Base-Base interactions energy: -279.624 where: short stacking energy: -129.133 Base-Backbone interact. energy: -0.214 local terms energy: -193.776968 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -49.743 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -348.577973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.577973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.577973 (E_RNA) where: Base-Base interactions energy: -175.863 where: short stacking energy: -90.690 Base-Backbone interact. energy: -0.895 local terms energy: -171.820528 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -329.622303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.622303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.622303 (E_RNA) where: Base-Base interactions energy: -174.383 where: short stacking energy: -87.067 Base-Backbone interact. energy: -1.187 local terms energy: -154.052402 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -944.963012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.963012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.963012 (E_RNA) where: Base-Base interactions energy: -656.698 where: short stacking energy: -270.221 Base-Backbone interact. energy: -0.654 local terms energy: -287.610716 where: bonds (distance) C4'-P energy: -52.189 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -59.959 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -82.880 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -917.020445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.020445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.020445 (E_RNA) where: Base-Base interactions energy: -630.574 where: short stacking energy: -263.758 Base-Backbone interact. energy: -1.088 local terms energy: -285.357714 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -42.524 tors. eta vs tors. theta energy: -82.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -883.642186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.642186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.642186 (E_RNA) where: Base-Base interactions energy: -601.350 where: short stacking energy: -248.209 Base-Backbone interact. energy: 1.980 local terms energy: -284.272333 where: bonds (distance) C4'-P energy: -56.985 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -55.502 flat angles P-C4'-P energy: -39.490 tors. eta vs tors. theta energy: -79.840 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -872.089613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.089613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.089613 (E_RNA) where: Base-Base interactions energy: -584.697 where: short stacking energy: -242.678 Base-Backbone interact. energy: -0.395 local terms energy: -286.997847 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -83.361 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: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -762.675838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.675838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.675838 (E_RNA) where: Base-Base interactions energy: -514.882 where: short stacking energy: -203.113 Base-Backbone interact. energy: -1.978 local terms energy: -245.815609 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -53.828 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -651.531949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.531949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.531949 (E_RNA) where: Base-Base interactions energy: -444.850 where: short stacking energy: -176.046 Base-Backbone interact. energy: 0.585 local terms energy: -207.267348 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -45.219 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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -580.131183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.131183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.131183 (E_RNA) where: Base-Base interactions energy: -377.746 where: short stacking energy: -164.935 Base-Backbone interact. energy: -1.399 local terms energy: -200.986026 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -43.615 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -517.091231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.091231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.091231 (E_RNA) where: Base-Base interactions energy: -311.120 where: short stacking energy: -153.204 Base-Backbone interact. energy: 1.029 local terms energy: -207.000385 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -336.688598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.688598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.688598 (E_RNA) where: Base-Base interactions energy: -176.901 where: short stacking energy: -105.663 Base-Backbone interact. energy: -1.148 local terms energy: -158.638891 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -8.145 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: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -320.295064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.295064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.295064 (E_RNA) where: Base-Base interactions energy: -159.869 where: short stacking energy: -97.558 Base-Backbone interact. energy: -1.480 local terms energy: -158.945543 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -946.243142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.243142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.243142 (E_RNA) where: Base-Base interactions energy: -666.729 where: short stacking energy: -277.917 Base-Backbone interact. energy: -0.098 local terms energy: -279.416111 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -85.693 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: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -899.883775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.883775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.883775 (E_RNA) where: Base-Base interactions energy: -628.891 where: short stacking energy: -271.016 Base-Backbone interact. energy: -0.622 local terms energy: -270.370172 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -80.158 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: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -888.114879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.114879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.114879 (E_RNA) where: Base-Base interactions energy: -608.609 where: short stacking energy: -277.346 Base-Backbone interact. energy: -1.043 local terms energy: -278.462963 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -57.411 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -82.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -832.944083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.944083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.944083 (E_RNA) where: Base-Base interactions energy: -563.770 where: short stacking energy: -257.577 Base-Backbone interact. energy: 0.726 local terms energy: -269.899428 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -78.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -765.679757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.679757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.679757 (E_RNA) where: Base-Base interactions energy: -519.400 where: short stacking energy: -225.467 Base-Backbone interact. energy: 0.090 local terms energy: -246.369776 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -52.890 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -662.356658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.356658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.356658 (E_RNA) where: Base-Base interactions energy: -423.976 where: short stacking energy: -183.471 Base-Backbone interact. energy: 0.438 local terms energy: -238.819351 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -589.184423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.184423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184423 (E_RNA) where: Base-Base interactions energy: -373.615 where: short stacking energy: -147.697 Base-Backbone interact. energy: -1.569 local terms energy: -214.000443 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -32.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -529.810418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.810418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.810418 (E_RNA) where: Base-Base interactions energy: -332.617 where: short stacking energy: -135.892 Base-Backbone interact. energy: -0.643 local terms energy: -196.550883 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -399.874032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.874032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.874032 (E_RNA) where: Base-Base interactions energy: -236.899 where: short stacking energy: -104.534 Base-Backbone interact. energy: 0.803 local terms energy: -163.777581 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -304.175164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.175164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.175164 (E_RNA) where: Base-Base interactions energy: -152.263 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.908 local terms energy: -151.003556 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -941.721722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.721722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.721722 (E_RNA) where: Base-Base interactions energy: -646.444 where: short stacking energy: -268.362 Base-Backbone interact. energy: -0.137 local terms energy: -295.141426 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -89.162 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: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -895.741571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.741571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.741571 (E_RNA) where: Base-Base interactions energy: -617.804 where: short stacking energy: -252.907 Base-Backbone interact. energy: -1.312 local terms energy: -276.625276 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -77.449 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: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -898.007155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.007155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.007155 (E_RNA) where: Base-Base interactions energy: -627.124 where: short stacking energy: -270.437 Base-Backbone interact. energy: -0.817 local terms energy: -270.066279 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -79.357 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: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -832.818773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.818773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.818773 (E_RNA) where: Base-Base interactions energy: -578.031 where: short stacking energy: -252.525 Base-Backbone interact. energy: 0.903 local terms energy: -255.691129 where: bonds (distance) C4'-P energy: -54.140 bonds (distance) P-C4' energy: -44.209 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -78.630 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: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -765.940636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.940636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.940636 (E_RNA) where: Base-Base interactions energy: -530.458 where: short stacking energy: -224.799 Base-Backbone interact. energy: -1.202 local terms energy: -234.280254 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -63.847 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: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -610.878220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.878220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.878220 (E_RNA) where: Base-Base interactions energy: -394.835 where: short stacking energy: -176.858 Base-Backbone interact. energy: 0.740 local terms energy: -216.783301 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -44.101 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -612.324594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.324594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.324594 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -155.886 Base-Backbone interact. energy: 0.283 local terms energy: -214.168887 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -47.521 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -40.878 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: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -488.627423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.627423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.627423 (E_RNA) where: Base-Base interactions energy: -290.737 where: short stacking energy: -124.384 Base-Backbone interact. energy: -1.883 local terms energy: -196.007970 where: bonds (distance) C4'-P energy: -49.014 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -397.782070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.782070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.782070 (E_RNA) where: Base-Base interactions energy: -224.760 where: short stacking energy: -106.350 Base-Backbone interact. energy: -1.026 local terms energy: -171.995689 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -298.927140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.927140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.927140 (E_RNA) where: Base-Base interactions energy: -151.361 where: short stacking energy: -71.492 Base-Backbone interact. energy: -0.263 local terms energy: -147.302804 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -18.329 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: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -947.365427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.365427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.365427 (E_RNA) where: Base-Base interactions energy: -657.108 where: short stacking energy: -281.904 Base-Backbone interact. energy: -1.106 local terms energy: -289.151907 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -64.005 flat angles P-C4'-P energy: -47.446 tors. eta vs tors. theta energy: -84.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -904.996326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.996326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.996326 (E_RNA) where: Base-Base interactions energy: -625.696 where: short stacking energy: -256.491 Base-Backbone interact. energy: -1.635 local terms energy: -277.666115 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -78.857 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: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -896.840670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.840670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.840670 (E_RNA) where: Base-Base interactions energy: -616.949 where: short stacking energy: -268.541 Base-Backbone interact. energy: -0.359 local terms energy: -279.532697 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -58.754 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -82.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -791.062632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.062632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.062632 (E_RNA) where: Base-Base interactions energy: -547.192 where: short stacking energy: -222.934 Base-Backbone interact. energy: -0.910 local terms energy: -242.960511 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -55.412 flat angles P-C4'-P energy: -38.198 tors. eta vs tors. theta energy: -56.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -815.769514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.769514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.769514 (E_RNA) where: Base-Base interactions energy: -558.448 where: short stacking energy: -218.842 Base-Backbone interact. energy: -0.620 local terms energy: -256.701483 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -70.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -648.847286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.847286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.847286 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -184.734 Base-Backbone interact. energy: 0.149 local terms energy: -223.265507 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -51.684 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -631.826313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.826313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.826313 (E_RNA) where: Base-Base interactions energy: -425.495 where: short stacking energy: -203.827 Base-Backbone interact. energy: 0.136 local terms energy: -206.467161 where: bonds (distance) C4'-P energy: -46.637 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -493.554882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.554882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.554882 (E_RNA) where: Base-Base interactions energy: -307.872 where: short stacking energy: -150.011 Base-Backbone interact. energy: 0.871 local terms energy: -186.554686 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -319.438597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.438597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.438597 (E_RNA) where: Base-Base interactions energy: -157.617 where: short stacking energy: -70.377 Base-Backbone interact. energy: 0.398 local terms energy: -162.219941 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -311.314918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.314918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.314918 (E_RNA) where: Base-Base interactions energy: -162.521 where: short stacking energy: -93.404 Base-Backbone interact. energy: -1.255 local terms energy: -147.539026 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -939.920685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.920685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.920685 (E_RNA) where: Base-Base interactions energy: -633.328 where: short stacking energy: -278.624 Base-Backbone interact. energy: -1.503 local terms energy: -305.090418 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -62.848 flat angles P-C4'-P energy: -47.615 tors. eta vs tors. theta energy: -88.576 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -914.373422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.373422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.373422 (E_RNA) where: Base-Base interactions energy: -640.409 where: short stacking energy: -255.423 Base-Backbone interact. energy: 1.805 local terms energy: -275.769269 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -40.146 tors. eta vs tors. theta energy: -78.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -911.519398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.519398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.519398 (E_RNA) where: Base-Base interactions energy: -628.993 where: short stacking energy: -262.806 Base-Backbone interact. energy: 0.082 local terms energy: -282.608062 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -79.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -786.453188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.453188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.453188 (E_RNA) where: Base-Base interactions energy: -548.021 where: short stacking energy: -225.278 Base-Backbone interact. energy: 0.515 local terms energy: -238.947035 where: bonds (distance) C4'-P energy: -54.808 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -62.436 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: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -824.377393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.377393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.377393 (E_RNA) where: Base-Base interactions energy: -574.988 where: short stacking energy: -235.037 Base-Backbone interact. energy: 0.180 local terms energy: -249.568878 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -71.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -649.640139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.640139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.640139 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -182.915 Base-Backbone interact. energy: -1.352 local terms energy: -208.234933 where: bonds (distance) C4'-P energy: -46.797 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -619.900802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.900802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.900802 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -175.601 Base-Backbone interact. energy: -0.027 local terms energy: -219.563875 where: bonds (distance) C4'-P energy: -47.215 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -451.993151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.993151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.993151 (E_RNA) where: Base-Base interactions energy: -267.884 where: short stacking energy: -121.566 Base-Backbone interact. energy: 1.870 local terms energy: -185.979725 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -15.201 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: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -323.222773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.222773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.222773 (E_RNA) where: Base-Base interactions energy: -161.892 where: short stacking energy: -88.695 Base-Backbone interact. energy: -1.656 local terms energy: -159.675233 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -308.019980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.019980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.019980 (E_RNA) where: Base-Base interactions energy: -158.482 where: short stacking energy: -98.740 Base-Backbone interact. energy: 1.057 local terms energy: -150.594508 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -923.252183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.252183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.252183 (E_RNA) where: Base-Base interactions energy: -628.457 where: short stacking energy: -264.746 Base-Backbone interact. energy: -0.603 local terms energy: -294.191993 where: bonds (distance) C4'-P energy: -53.549 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -83.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -915.515089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.515089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.515089 (E_RNA) where: Base-Base interactions energy: -633.714 where: short stacking energy: -261.826 Base-Backbone interact. energy: 0.212 local terms energy: -282.013241 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -80.173 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -903.994733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.994733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.994733 (E_RNA) where: Base-Base interactions energy: -637.362 where: short stacking energy: -265.474 Base-Backbone interact. energy: -1.517 local terms energy: -265.115325 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -35.539 tors. eta vs tors. theta energy: -77.797 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -796.867764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.867764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.867764 (E_RNA) where: Base-Base interactions energy: -537.872 where: short stacking energy: -228.727 Base-Backbone interact. energy: 0.061 local terms energy: -259.056300 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -48.097 flat angles P-C4'-P energy: -37.981 tors. eta vs tors. theta energy: -78.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -790.007657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.007657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.007657 (E_RNA) where: Base-Base interactions energy: -561.940 where: short stacking energy: -231.906 Base-Backbone interact. energy: -0.923 local terms energy: -227.143737 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -25.637 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: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -642.237819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.237819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.237819 (E_RNA) where: Base-Base interactions energy: -416.380 where: short stacking energy: -186.240 Base-Backbone interact. energy: -2.385 local terms energy: -223.472983 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -620.953468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.953468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.953468 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.269 local terms energy: -205.366831 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -521.117463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.117463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.117463 (E_RNA) where: Base-Base interactions energy: -330.668 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.662 local terms energy: -189.787258 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -333.732799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.732799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.732799 (E_RNA) where: Base-Base interactions energy: -151.599 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.413 local terms energy: -181.720077 where: bonds (distance) C4'-P energy: -49.818 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -317.659223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.659223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.659223 (E_RNA) where: Base-Base interactions energy: -161.128 where: short stacking energy: -82.943 Base-Backbone interact. energy: -1.266 local terms energy: -155.265735 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -925.941719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.941719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.941719 (E_RNA) where: Base-Base interactions energy: -644.185 where: short stacking energy: -260.306 Base-Backbone interact. energy: -0.306 local terms energy: -281.450346 where: bonds (distance) C4'-P energy: -58.855 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -77.636 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: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -892.383733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.383733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.383733 (E_RNA) where: Base-Base interactions energy: -609.625 where: short stacking energy: -262.184 Base-Backbone interact. energy: -1.841 local terms energy: -280.918114 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -87.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -884.080967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.080967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.080967 (E_RNA) where: Base-Base interactions energy: -608.899 where: short stacking energy: -257.550 Base-Backbone interact. energy: -0.316 local terms energy: -274.866309 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -53.329 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -75.479 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: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -800.072522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.072522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.072522 (E_RNA) where: Base-Base interactions energy: -541.475 where: short stacking energy: -225.554 Base-Backbone interact. energy: -0.187 local terms energy: -258.410816 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -75.047 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: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -805.083131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.083131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.083131 (E_RNA) where: Base-Base interactions energy: -574.808 where: short stacking energy: -223.720 Base-Backbone interact. energy: 1.926 local terms energy: -232.201045 where: bonds (distance) C4'-P energy: -47.118 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -641.652331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.652331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.652331 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -177.990 Base-Backbone interact. energy: 0.427 local terms energy: -212.676648 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -42.079 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: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -644.403498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.403498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.403498 (E_RNA) where: Base-Base interactions energy: -425.280 where: short stacking energy: -193.946 Base-Backbone interact. energy: -0.399 local terms energy: -218.724572 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -518.496575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.496575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.496575 (E_RNA) where: Base-Base interactions energy: -321.281 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.679 local terms energy: -196.536716 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -47.708 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -333.937504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.937504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.937504 (E_RNA) where: Base-Base interactions energy: -166.805 where: short stacking energy: -105.391 Base-Backbone interact. energy: -0.807 local terms energy: -166.325329 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -292.062265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.062265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.062265 (E_RNA) where: Base-Base interactions energy: -123.478 where: short stacking energy: -76.898 Base-Backbone interact. energy: -0.272 local terms energy: -168.313125 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -5.812 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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -918.779203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.779203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.779203 (E_RNA) where: Base-Base interactions energy: -636.058 where: short stacking energy: -274.288 Base-Backbone interact. energy: -0.458 local terms energy: -282.262817 where: bonds (distance) C4'-P energy: -53.532 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -45.393 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -899.652229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.652229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.652229 (E_RNA) where: Base-Base interactions energy: -627.209 where: short stacking energy: -256.407 Base-Backbone interact. energy: 3.227 local terms energy: -275.670372 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -73.192 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: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -877.662334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.662334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.662334 (E_RNA) where: Base-Base interactions energy: -606.415 where: short stacking energy: -254.317 Base-Backbone interact. energy: -0.101 local terms energy: -271.146212 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -76.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -823.491636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.491636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.491636 (E_RNA) where: Base-Base interactions energy: -589.862 where: short stacking energy: -239.128 Base-Backbone interact. energy: 0.806 local terms energy: -234.435878 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -767.362225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.362225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.362225 (E_RNA) where: Base-Base interactions energy: -516.014 where: short stacking energy: -219.748 Base-Backbone interact. energy: -0.190 local terms energy: -251.157979 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -53.461 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -73.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -623.963001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.963001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.963001 (E_RNA) where: Base-Base interactions energy: -390.760 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.265 local terms energy: -232.937916 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -48.289 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: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -581.837431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.837431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837431 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -159.407 Base-Backbone interact. energy: 3.394 local terms energy: -190.908015 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -22.737 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -518.731551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.731551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.731551 (E_RNA) where: Base-Base interactions energy: -316.867 where: short stacking energy: -143.680 Base-Backbone interact. energy: 1.033 local terms energy: -202.896944 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -321.543692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.543692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.543692 (E_RNA) where: Base-Base interactions energy: -167.232 where: short stacking energy: -104.864 Base-Backbone interact. energy: -1.071 local terms energy: -153.239790 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -276.670570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.670570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.670570 (E_RNA) where: Base-Base interactions energy: -118.492 where: short stacking energy: -74.426 Base-Backbone interact. energy: -1.478 local terms energy: -156.701318 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -928.413545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.413545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.413545 (E_RNA) where: Base-Base interactions energy: -641.235 where: short stacking energy: -266.216 Base-Backbone interact. energy: -0.873 local terms energy: -286.305289 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -54.576 flat angles C4'-P-C4' energy: -58.605 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -78.943 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -901.512382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.512382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.512382 (E_RNA) where: Base-Base interactions energy: -626.266 where: short stacking energy: -276.203 Base-Backbone interact. energy: -0.774 local terms energy: -274.472925 where: bonds (distance) C4'-P energy: -55.378 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -54.670 flat angles P-C4'-P energy: -44.310 tors. eta vs tors. theta energy: -68.001 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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -868.925106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.925106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.925106 (E_RNA) where: Base-Base interactions energy: -599.990 where: short stacking energy: -254.386 Base-Backbone interact. energy: 0.021 local terms energy: -268.956141 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -77.962 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: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -783.992847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.992847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.992847 (E_RNA) where: Base-Base interactions energy: -544.906 where: short stacking energy: -221.555 Base-Backbone interact. energy: 1.416 local terms energy: -240.502297 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -61.513 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: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -802.721975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.721975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.721975 (E_RNA) where: Base-Base interactions energy: -557.024 where: short stacking energy: -228.083 Base-Backbone interact. energy: -0.344 local terms energy: -245.354108 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -611.756374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.756374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.756374 (E_RNA) where: Base-Base interactions energy: -395.128 where: short stacking energy: -158.051 Base-Backbone interact. energy: -1.146 local terms energy: -215.482401 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -613.585033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.585033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.585033 (E_RNA) where: Base-Base interactions energy: -397.535 where: short stacking energy: -187.522 Base-Backbone interact. energy: -1.218 local terms energy: -214.832390 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -508.733901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.733901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.733901 (E_RNA) where: Base-Base interactions energy: -311.236 where: short stacking energy: -144.907 Base-Backbone interact. energy: -1.832 local terms energy: -195.665599 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -327.354953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.354953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.354953 (E_RNA) where: Base-Base interactions energy: -179.109 where: short stacking energy: -101.148 Base-Backbone interact. energy: 1.966 local terms energy: -150.212432 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -304.633068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.633068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.633068 (E_RNA) where: Base-Base interactions energy: -151.984 where: short stacking energy: -89.423 Base-Backbone interact. energy: 3.696 local terms energy: -156.345083 where: bonds (distance) C4'-P energy: -57.485 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -950.103444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.103444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.103444 (E_RNA) where: Base-Base interactions energy: -655.921 where: short stacking energy: -259.957 Base-Backbone interact. energy: -0.629 local terms energy: -293.553994 where: bonds (distance) C4'-P energy: -58.426 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -79.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -879.095343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.095343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.095343 (E_RNA) where: Base-Base interactions energy: -610.084 where: short stacking energy: -256.272 Base-Backbone interact. energy: -0.151 local terms energy: -268.859921 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -55.039 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -75.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -894.735767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.735767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.735767 (E_RNA) where: Base-Base interactions energy: -614.626 where: short stacking energy: -258.764 Base-Backbone interact. energy: -1.142 local terms energy: -278.968199 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -81.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -786.729462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.729462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.729462 (E_RNA) where: Base-Base interactions energy: -523.472 where: short stacking energy: -220.733 Base-Backbone interact. energy: -1.592 local terms energy: -261.665289 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -778.530550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.530550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.530550 (E_RNA) where: Base-Base interactions energy: -550.709 where: short stacking energy: -225.180 Base-Backbone interact. energy: 1.775 local terms energy: -229.596356 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -52.036 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -613.616914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.616914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.616914 (E_RNA) where: Base-Base interactions energy: -395.914 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.666 local terms energy: -217.037323 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -630.519974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.519974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.519974 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -191.717 Base-Backbone interact. energy: -3.080 local terms energy: -206.987479 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -47.042 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: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -504.369323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.369323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.369323 (E_RNA) where: Base-Base interactions energy: -313.938 where: short stacking energy: -139.120 Base-Backbone interact. energy: -1.877 local terms energy: -188.554642 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -24.837 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: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -346.617536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.617536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.617536 (E_RNA) where: Base-Base interactions energy: -190.943 where: short stacking energy: -98.259 Base-Backbone interact. energy: -1.408 local terms energy: -154.266767 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -21.005 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: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -321.252405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.252405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.252405 (E_RNA) where: Base-Base interactions energy: -178.958 where: short stacking energy: -109.989 Base-Backbone interact. energy: -0.950 local terms energy: -141.344779 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -950.651525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.651525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.651525 (E_RNA) where: Base-Base interactions energy: -652.931 where: short stacking energy: -266.755 Base-Backbone interact. energy: -0.940 local terms energy: -296.780515 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -60.067 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -80.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -902.473852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.473852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.473852 (E_RNA) where: Base-Base interactions energy: -643.192 where: short stacking energy: -264.348 Base-Backbone interact. energy: -0.692 local terms energy: -258.589741 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -46.522 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -32.523 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: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -908.351794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.351794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.351794 (E_RNA) where: Base-Base interactions energy: -623.818 where: short stacking energy: -262.341 Base-Backbone interact. energy: -0.701 local terms energy: -283.832680 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -38.319 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: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -815.139412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.139412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.139412 (E_RNA) where: Base-Base interactions energy: -562.428 where: short stacking energy: -238.770 Base-Backbone interact. energy: -0.474 local terms energy: -252.237486 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -75.272 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: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -767.284989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.284989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.284989 (E_RNA) where: Base-Base interactions energy: -532.793 where: short stacking energy: -224.037 Base-Backbone interact. energy: -0.625 local terms energy: -233.867166 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -48.303 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -55.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -634.818432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.818432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.818432 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -186.372 Base-Backbone interact. energy: -2.456 local terms energy: -215.436962 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -621.698778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.698778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.698778 (E_RNA) where: Base-Base interactions energy: -405.668 where: short stacking energy: -177.026 Base-Backbone interact. energy: -2.099 local terms energy: -213.931144 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -42.535 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -499.501437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.501437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.501437 (E_RNA) where: Base-Base interactions energy: -316.078 where: short stacking energy: -145.438 Base-Backbone interact. energy: 0.794 local terms energy: -184.216949 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -329.541886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.541886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.541886 (E_RNA) where: Base-Base interactions energy: -157.475 where: short stacking energy: -92.286 Base-Backbone interact. energy: 1.818 local terms energy: -173.885095 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -6.840 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: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -328.727368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.727368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.727368 (E_RNA) where: Base-Base interactions energy: -173.837 where: short stacking energy: -103.823 Base-Backbone interact. energy: 0.921 local terms energy: -155.811424 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -12.544 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -942.128583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.128583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.128583 (E_RNA) where: Base-Base interactions energy: -661.610 where: short stacking energy: -271.648 Base-Backbone interact. energy: -0.249 local terms energy: -280.269875 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -60.960 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -79.056 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: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -894.271633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.271633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.271633 (E_RNA) where: Base-Base interactions energy: -633.623 where: short stacking energy: -259.348 Base-Backbone interact. energy: -0.295 local terms energy: -260.353501 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -54.170 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -71.470 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: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -877.489712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.489712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.489712 (E_RNA) where: Base-Base interactions energy: -601.554 where: short stacking energy: -253.209 Base-Backbone interact. energy: -0.280 local terms energy: -275.655797 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -41.867 tors. eta vs tors. theta energy: -84.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -746.739915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.739915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.739915 (E_RNA) where: Base-Base interactions energy: -521.799 where: short stacking energy: -210.984 Base-Backbone interact. energy: -0.851 local terms energy: -224.090342 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -44.896 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -793.652508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.652508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.652508 (E_RNA) where: Base-Base interactions energy: -545.619 where: short stacking energy: -224.250 Base-Backbone interact. energy: -0.827 local terms energy: -247.206515 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -30.020 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: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -635.120826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.120826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.120826 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -173.337 Base-Backbone interact. energy: -2.096 local terms energy: -221.727577 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -597.366304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.366304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366304 (E_RNA) where: Base-Base interactions energy: -389.061 where: short stacking energy: -175.863 Base-Backbone interact. energy: -1.572 local terms energy: -206.733550 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -476.289077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.289077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.289077 (E_RNA) where: Base-Base interactions energy: -297.152 where: short stacking energy: -132.206 Base-Backbone interact. energy: -0.580 local terms energy: -178.557242 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -324.558066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.558066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.558066 (E_RNA) where: Base-Base interactions energy: -180.769 where: short stacking energy: -95.199 Base-Backbone interact. energy: 0.664 local terms energy: -144.453920 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -331.992443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.992443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.992443 (E_RNA) where: Base-Base interactions energy: -170.679 where: short stacking energy: -85.275 Base-Backbone interact. energy: 0.470 local terms energy: -161.783570 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -945.478102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.478102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.478102 (E_RNA) where: Base-Base interactions energy: -657.316 where: short stacking energy: -290.039 Base-Backbone interact. energy: -2.694 local terms energy: -285.468905 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -82.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -905.121406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.121406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.121406 (E_RNA) where: Base-Base interactions energy: -634.306 where: short stacking energy: -251.233 Base-Backbone interact. energy: 1.066 local terms energy: -271.880888 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -50.145 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -71.827 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: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -879.009523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.009523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.009523 (E_RNA) where: Base-Base interactions energy: -620.179 where: short stacking energy: -254.132 Base-Backbone interact. energy: -0.077 local terms energy: -258.753361 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -50.947 flat angles C4'-P-C4' energy: -53.155 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -76.572 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: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -773.827475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.827475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.827475 (E_RNA) where: Base-Base interactions energy: -521.859 where: short stacking energy: -224.038 Base-Backbone interact. energy: 0.739 local terms energy: -252.707704 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -791.025845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.025845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.025845 (E_RNA) where: Base-Base interactions energy: -532.878 where: short stacking energy: -205.960 Base-Backbone interact. energy: -0.164 local terms energy: -257.984493 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -71.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -622.314256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.314256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.314256 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -177.685 Base-Backbone interact. energy: 1.834 local terms energy: -210.206883 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -603.751023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.751023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.751023 (E_RNA) where: Base-Base interactions energy: -385.476 where: short stacking energy: -161.883 Base-Backbone interact. energy: -1.608 local terms energy: -216.667891 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -40.933 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -502.008262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.008262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.008262 (E_RNA) where: Base-Base interactions energy: -305.906 where: short stacking energy: -138.697 Base-Backbone interact. energy: -0.315 local terms energy: -195.787071 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -323.923084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.923084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.923084 (E_RNA) where: Base-Base interactions energy: -156.599 where: short stacking energy: -90.572 Base-Backbone interact. energy: -2.301 local terms energy: -165.023095 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -314.459475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.459475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.459475 (E_RNA) where: Base-Base interactions energy: -159.242 where: short stacking energy: -97.127 Base-Backbone interact. energy: 1.587 local terms energy: -156.804839 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -43.796 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -940.668223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.668223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.668223 (E_RNA) where: Base-Base interactions energy: -657.761 where: short stacking energy: -280.775 Base-Backbone interact. energy: -0.279 local terms energy: -282.628370 where: bonds (distance) C4'-P energy: -49.842 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -80.806 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: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -891.522198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.522198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.522198 (E_RNA) where: Base-Base interactions energy: -624.421 where: short stacking energy: -270.724 Base-Backbone interact. energy: -0.840 local terms energy: -266.260303 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -38.580 tors. eta vs tors. theta energy: -79.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -887.603289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.603289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.603289 (E_RNA) where: Base-Base interactions energy: -624.082 where: short stacking energy: -254.482 Base-Backbone interact. energy: 0.204 local terms energy: -263.724788 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -76.380 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: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -822.085249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.085249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.085249 (E_RNA) where: Base-Base interactions energy: -547.761 where: short stacking energy: -234.571 Base-Backbone interact. energy: -1.344 local terms energy: -272.980008 where: bonds (distance) C4'-P energy: -48.728 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -77.982 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -772.307113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.307113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.307113 (E_RNA) where: Base-Base interactions energy: -542.160 where: short stacking energy: -225.993 Base-Backbone interact. energy: -3.019 local terms energy: -227.127774 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -51.617 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -59.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -651.797888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.797888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.797888 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -179.805 Base-Backbone interact. energy: 0.991 local terms energy: -236.914094 where: bonds (distance) C4'-P energy: -50.668 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -619.256978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.256978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.256978 (E_RNA) where: Base-Base interactions energy: -397.552 where: short stacking energy: -174.376 Base-Backbone interact. energy: 2.563 local terms energy: -224.267108 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -478.541388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.541388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.541388 (E_RNA) where: Base-Base interactions energy: -316.540 where: short stacking energy: -139.610 Base-Backbone interact. energy: 1.950 local terms energy: -163.951066 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -319.050801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.050801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.050801 (E_RNA) where: Base-Base interactions energy: -171.055 where: short stacking energy: -103.191 Base-Backbone interact. energy: 0.046 local terms energy: -148.041541 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -343.745610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.745610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.745610 (E_RNA) where: Base-Base interactions energy: -184.819 where: short stacking energy: -83.856 Base-Backbone interact. energy: -0.848 local terms energy: -158.079071 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -2.470 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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -932.802816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.802816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.802816 (E_RNA) where: Base-Base interactions energy: -641.121 where: short stacking energy: -257.749 Base-Backbone interact. energy: -0.757 local terms energy: -290.924857 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -76.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -888.756466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.756466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.756466 (E_RNA) where: Base-Base interactions energy: -612.999 where: short stacking energy: -264.247 Base-Backbone interact. energy: -0.979 local terms energy: -274.778224 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -39.687 tors. eta vs tors. theta energy: -81.465 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -879.601298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.601298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.601298 (E_RNA) where: Base-Base interactions energy: -622.806 where: short stacking energy: -253.185 Base-Backbone interact. energy: 0.349 local terms energy: -257.144434 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -36.215 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: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -792.837243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.837243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.837243 (E_RNA) where: Base-Base interactions energy: -532.620 where: short stacking energy: -229.568 Base-Backbone interact. energy: 0.392 local terms energy: -260.609228 where: bonds (distance) C4'-P energy: -59.921 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -68.657 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -768.235024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.235024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.235024 (E_RNA) where: Base-Base interactions energy: -528.585 where: short stacking energy: -218.194 Base-Backbone interact. energy: -1.588 local terms energy: -238.062904 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -55.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -631.767428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.767428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.767428 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -190.712 Base-Backbone interact. energy: 0.326 local terms energy: -217.592806 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -615.253343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.253343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.253343 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -191.960 Base-Backbone interact. energy: -0.795 local terms energy: -204.011459 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -40.015 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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -493.432291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.432291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.432291 (E_RNA) where: Base-Base interactions energy: -305.645 where: short stacking energy: -139.313 Base-Backbone interact. energy: -0.769 local terms energy: -187.018200 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -367.172672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.172672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.172672 (E_RNA) where: Base-Base interactions energy: -207.014 where: short stacking energy: -112.079 Base-Backbone interact. energy: 0.088 local terms energy: -160.246215 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -313.652164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.652164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.652164 (E_RNA) where: Base-Base interactions energy: -154.140 where: short stacking energy: -82.318 Base-Backbone interact. energy: 2.477 local terms energy: -161.989050 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -8.408 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: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -933.332315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.332315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.332315 (E_RNA) where: Base-Base interactions energy: -647.755 where: short stacking energy: -257.445 Base-Backbone interact. energy: 1.794 local terms energy: -287.371934 where: bonds (distance) C4'-P energy: -60.526 bonds (distance) P-C4' energy: -53.504 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -83.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -901.693644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.693644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.693644 (E_RNA) where: Base-Base interactions energy: -636.205 where: short stacking energy: -252.500 Base-Backbone interact. energy: 1.633 local terms energy: -267.121406 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -47.831 tors. eta vs tors. theta energy: -74.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -891.961008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.961008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.961008 (E_RNA) where: Base-Base interactions energy: -618.080 where: short stacking energy: -267.905 Base-Backbone interact. energy: -0.574 local terms energy: -273.307405 where: bonds (distance) C4'-P energy: -54.235 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -59.181 flat angles P-C4'-P energy: -43.032 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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -817.995724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.995724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.995724 (E_RNA) where: Base-Base interactions energy: -554.857 where: short stacking energy: -231.061 Base-Backbone interact. energy: -0.823 local terms energy: -262.316571 where: bonds (distance) C4'-P energy: -58.237 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -69.608 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -758.842415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.842415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.842415 (E_RNA) where: Base-Base interactions energy: -518.662 where: short stacking energy: -206.865 Base-Backbone interact. energy: -1.699 local terms energy: -238.480980 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -638.143543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.143543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.143543 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -175.981 Base-Backbone interact. energy: -1.111 local terms energy: -214.056993 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -563.587783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.587783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.587783 (E_RNA) where: Base-Base interactions energy: -352.801 where: short stacking energy: -154.907 Base-Backbone interact. energy: -1.987 local terms energy: -208.800589 where: bonds (distance) C4'-P energy: -41.961 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -481.494158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.494158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.494158 (E_RNA) where: Base-Base interactions energy: -293.672 where: short stacking energy: -148.556 Base-Backbone interact. energy: 0.376 local terms energy: -188.198195 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -42.725 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -410.076505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.076505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.076505 (E_RNA) where: Base-Base interactions energy: -243.068 where: short stacking energy: -116.201 Base-Backbone interact. energy: 0.481 local terms energy: -167.489876 where: bonds (distance) C4'-P energy: -48.131 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -8.721 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -302.749556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.749556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.749556 (E_RNA) where: Base-Base interactions energy: -143.181 where: short stacking energy: -85.065 Base-Backbone interact. energy: -0.146 local terms energy: -159.422090 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -7.184 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: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -937.292854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.292854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.292854 (E_RNA) where: Base-Base interactions energy: -644.589 where: short stacking energy: -259.687 Base-Backbone interact. energy: 0.978 local terms energy: -293.682202 where: bonds (distance) C4'-P energy: -54.938 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -58.887 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -80.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -921.942546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.942546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.942546 (E_RNA) where: Base-Base interactions energy: -656.144 where: short stacking energy: -254.389 Base-Backbone interact. energy: -0.477 local terms energy: -265.320852 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -65.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -885.931925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.931925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.931925 (E_RNA) where: Base-Base interactions energy: -613.044 where: short stacking energy: -252.037 Base-Backbone interact. energy: -1.180 local terms energy: -271.708092 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -73.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -814.980215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.980215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.980215 (E_RNA) where: Base-Base interactions energy: -562.912 where: short stacking energy: -227.901 Base-Backbone interact. energy: -0.145 local terms energy: -251.923052 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -62.584 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -71.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -664.284133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.284133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.284133 (E_RNA) where: Base-Base interactions energy: -419.184 where: short stacking energy: -192.756 Base-Backbone interact. energy: -0.031 local terms energy: -245.069359 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -742.361276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.361276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.361276 (E_RNA) where: Base-Base interactions energy: -514.577 where: short stacking energy: -208.836 Base-Backbone interact. energy: -1.817 local terms energy: -225.967279 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -59.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -567.182164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.182164 (E_RNA) where: Base-Base interactions energy: -366.509 where: short stacking energy: -158.972 Base-Backbone interact. energy: 4.779 local terms energy: -205.451640 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -40.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -486.823995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.823995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.823995 (E_RNA) where: Base-Base interactions energy: -301.139 where: short stacking energy: -137.336 Base-Backbone interact. energy: 0.287 local terms energy: -185.972119 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -394.874934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.874934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.874934 (E_RNA) where: Base-Base interactions energy: -217.981 where: short stacking energy: -107.417 Base-Backbone interact. energy: -0.380 local terms energy: -176.513527 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -13.264 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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -302.893827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.893827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.893827 (E_RNA) where: Base-Base interactions energy: -155.890 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.351 local terms energy: -146.652113 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: 1.194 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: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -948.062815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.062815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.062815 (E_RNA) where: Base-Base interactions energy: -666.929 where: short stacking energy: -273.874 Base-Backbone interact. energy: -1.531 local terms energy: -279.602286 where: bonds (distance) C4'-P energy: -48.765 bonds (distance) P-C4' energy: -53.887 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -79.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -909.599872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.599872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.599872 (E_RNA) where: Base-Base interactions energy: -642.640 where: short stacking energy: -252.986 Base-Backbone interact. energy: -0.557 local terms energy: -266.403184 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -869.386412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.386412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.386412 (E_RNA) where: Base-Base interactions energy: -609.854 where: short stacking energy: -257.304 Base-Backbone interact. energy: -1.997 local terms energy: -257.534717 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -73.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -797.378467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.378467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.378467 (E_RNA) where: Base-Base interactions energy: -550.701 where: short stacking energy: -231.147 Base-Backbone interact. energy: 2.032 local terms energy: -248.709909 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -65.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -648.853624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.853624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.853624 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -192.618 Base-Backbone interact. energy: -1.294 local terms energy: -229.824293 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -54.470 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -47.047 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: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -739.369870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.369870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.369870 (E_RNA) where: Base-Base interactions energy: -517.017 where: short stacking energy: -186.256 Base-Backbone interact. energy: -0.603 local terms energy: -221.749478 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -570.019176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.019176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.019176 (E_RNA) where: Base-Base interactions energy: -378.895 where: short stacking energy: -174.190 Base-Backbone interact. energy: 0.344 local terms energy: -191.467959 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -494.881004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.881004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.881004 (E_RNA) where: Base-Base interactions energy: -318.735 where: short stacking energy: -155.202 Base-Backbone interact. energy: 3.834 local terms energy: -179.979763 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -27.420 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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -383.124268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.124268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.124268 (E_RNA) where: Base-Base interactions energy: -220.906 where: short stacking energy: -111.992 Base-Backbone interact. energy: -1.735 local terms energy: -160.483267 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -322.378172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.378172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.378172 (E_RNA) where: Base-Base interactions energy: -160.753 where: short stacking energy: -79.227 Base-Backbone interact. energy: -0.100 local terms energy: -161.524494 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -5.135 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: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -933.926434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.926434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.926434 (E_RNA) where: Base-Base interactions energy: -652.445 where: short stacking energy: -266.091 Base-Backbone interact. energy: -0.453 local terms energy: -281.028249 where: bonds (distance) C4'-P energy: -55.756 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -77.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -931.980727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.980727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.980727 (E_RNA) where: Base-Base interactions energy: -636.439 where: short stacking energy: -271.784 Base-Backbone interact. energy: -0.912 local terms energy: -294.629993 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -80.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -893.904540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.904540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.904540 (E_RNA) where: Base-Base interactions energy: -616.805 where: short stacking energy: -255.045 Base-Backbone interact. energy: -1.721 local terms energy: -275.379304 where: bonds (distance) C4'-P energy: -58.439 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -73.179 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: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -813.423319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.423319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.423319 (E_RNA) where: Base-Base interactions energy: -545.287 where: short stacking energy: -229.255 Base-Backbone interact. energy: -2.980 local terms energy: -265.156771 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -72.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -760.362081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.362081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.362081 (E_RNA) where: Base-Base interactions energy: -510.678 where: short stacking energy: -217.607 Base-Backbone interact. energy: -2.556 local terms energy: -247.127730 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -56.390 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -643.644002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.644002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.644002 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -182.963 Base-Backbone interact. energy: 3.523 local terms energy: -229.051934 where: bonds (distance) C4'-P energy: -50.045 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -551.038573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.038573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.038573 (E_RNA) where: Base-Base interactions energy: -347.081 where: short stacking energy: -139.200 Base-Backbone interact. energy: -0.709 local terms energy: -203.247829 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -498.183114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.183114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.183114 (E_RNA) where: Base-Base interactions energy: -303.255 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.771 local terms energy: -194.157979 where: bonds (distance) C4'-P energy: -35.574 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -357.689060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.689060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.689060 (E_RNA) where: Base-Base interactions energy: -189.040 where: short stacking energy: -97.911 Base-Backbone interact. energy: 2.673 local terms energy: -171.321444 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -324.521573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.521573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.521573 (E_RNA) where: Base-Base interactions energy: -165.011 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.095 local terms energy: -159.415996 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -953.548744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.548744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.548744 (E_RNA) where: Base-Base interactions energy: -668.185 where: short stacking energy: -271.827 Base-Backbone interact. energy: -1.866 local terms energy: -283.497895 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -81.993 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: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -901.198228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.198228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.198228 (E_RNA) where: Base-Base interactions energy: -634.510 where: short stacking energy: -261.959 Base-Backbone interact. energy: 1.249 local terms energy: -267.937759 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -76.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -916.013771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.013771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.013771 (E_RNA) where: Base-Base interactions energy: -633.662 where: short stacking energy: -278.667 Base-Backbone interact. energy: -2.050 local terms energy: -280.301258 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -62.365 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -85.614 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -783.189449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.189449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.189449 (E_RNA) where: Base-Base interactions energy: -551.790 where: short stacking energy: -218.937 Base-Backbone interact. energy: -0.858 local terms energy: -230.542386 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -58.063 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -793.237999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.237999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.237999 (E_RNA) where: Base-Base interactions energy: -540.191 where: short stacking energy: -223.185 Base-Backbone interact. energy: -0.677 local terms energy: -252.370599 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -55.353 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -68.596 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -634.539030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.539030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.539030 (E_RNA) where: Base-Base interactions energy: -416.893 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.731 local terms energy: -216.915599 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -563.234113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.234113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.234113 (E_RNA) where: Base-Base interactions energy: -371.267 where: short stacking energy: -166.025 Base-Backbone interact. energy: 0.217 local terms energy: -192.184083 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -40.569 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -506.958099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.958099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.958099 (E_RNA) where: Base-Base interactions energy: -319.362 where: short stacking energy: -151.259 Base-Backbone interact. energy: -1.372 local terms energy: -186.223917 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -365.692580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.692580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.692580 (E_RNA) where: Base-Base interactions energy: -231.599 where: short stacking energy: -111.238 Base-Backbone interact. energy: -1.177 local terms energy: -132.916585 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -10.787 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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -317.737320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.737320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.737320 (E_RNA) where: Base-Base interactions energy: -153.758 where: short stacking energy: -92.136 Base-Backbone interact. energy: -1.419 local terms energy: -162.559684 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -945.146162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.146162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.146162 (E_RNA) where: Base-Base interactions energy: -666.014 where: short stacking energy: -272.574 Base-Backbone interact. energy: -0.754 local terms energy: -278.378493 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -59.375 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -83.412 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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -920.417057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.417057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.417057 (E_RNA) where: Base-Base interactions energy: -659.061 where: short stacking energy: -277.168 Base-Backbone interact. energy: -1.326 local terms energy: -260.030662 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -58.710 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -76.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -920.321876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.321876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.321876 (E_RNA) where: Base-Base interactions energy: -638.303 where: short stacking energy: -274.542 Base-Backbone interact. energy: -1.332 local terms energy: -280.686742 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -85.221 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -803.896624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.896624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.896624 (E_RNA) where: Base-Base interactions energy: -549.432 where: short stacking energy: -243.969 Base-Backbone interact. energy: -0.262 local terms energy: -254.202940 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -44.445 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -74.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -780.270944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.270944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.270944 (E_RNA) where: Base-Base interactions energy: -536.246 where: short stacking energy: -220.928 Base-Backbone interact. energy: -1.988 local terms energy: -242.037015 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -58.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -647.670107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.670107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.670107 (E_RNA) where: Base-Base interactions energy: -432.948 where: short stacking energy: -183.158 Base-Backbone interact. energy: 0.631 local terms energy: -215.352586 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -40.072 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -567.582158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.582158 (E_RNA) where: Base-Base interactions energy: -346.577 where: short stacking energy: -159.261 Base-Backbone interact. energy: 0.409 local terms energy: -221.414153 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -39.206 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: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -534.693909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.693909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.693909 (E_RNA) where: Base-Base interactions energy: -342.513 where: short stacking energy: -156.703 Base-Backbone interact. energy: -1.210 local terms energy: -190.970736 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -366.122967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.122967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.122967 (E_RNA) where: Base-Base interactions energy: -189.625 where: short stacking energy: -90.163 Base-Backbone interact. energy: 1.586 local terms energy: -178.083888 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -5.429 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -317.707338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.707338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.707338 (E_RNA) where: Base-Base interactions energy: -150.007 where: short stacking energy: -88.700 Base-Backbone interact. energy: 2.451 local terms energy: -170.151618 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -5.549 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: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -932.985382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.985382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.985382 (E_RNA) where: Base-Base interactions energy: -665.729 where: short stacking energy: -271.592 Base-Backbone interact. energy: -0.532 local terms energy: -266.724158 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -44.449 flat angles C4'-P-C4' energy: -54.300 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -76.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -904.310935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.310935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.310935 (E_RNA) where: Base-Base interactions energy: -625.792 where: short stacking energy: -266.036 Base-Backbone interact. energy: -0.544 local terms energy: -277.975551 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -77.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -911.488339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.488339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.488339 (E_RNA) where: Base-Base interactions energy: -622.425 where: short stacking energy: -278.243 Base-Backbone interact. energy: 0.013 local terms energy: -289.075584 where: bonds (distance) C4'-P energy: -46.952 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -92.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -818.762329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.762329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.762329 (E_RNA) where: Base-Base interactions energy: -555.138 where: short stacking energy: -224.420 Base-Backbone interact. energy: -2.429 local terms energy: -261.195667 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -820.717686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.717686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.717686 (E_RNA) where: Base-Base interactions energy: -559.975 where: short stacking energy: -232.568 Base-Backbone interact. energy: -0.990 local terms energy: -259.752664 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -78.093 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -596.254834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.254834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254834 (E_RNA) where: Base-Base interactions energy: -378.962 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.368 local terms energy: -216.924190 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -616.287562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.287562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.287562 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -175.359 Base-Backbone interact. energy: 1.732 local terms energy: -217.951369 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -490.144124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.144124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.144124 (E_RNA) where: Base-Base interactions energy: -298.996 where: short stacking energy: -135.033 Base-Backbone interact. energy: 3.454 local terms energy: -194.601983 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -50.708 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -24.491 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -372.546392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.546392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.546392 (E_RNA) where: Base-Base interactions energy: -207.176 where: short stacking energy: -112.755 Base-Backbone interact. energy: 1.038 local terms energy: -166.408788 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -4.908 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: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -352.052733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.052733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.052733 (E_RNA) where: Base-Base interactions energy: -176.927 where: short stacking energy: -88.357 Base-Backbone interact. energy: -1.525 local terms energy: -173.601119 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -937.784030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.784030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.784030 (E_RNA) where: Base-Base interactions energy: -668.423 where: short stacking energy: -259.138 Base-Backbone interact. energy: 0.283 local terms energy: -269.644407 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -71.963 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -919.342568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.342568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.342568 (E_RNA) where: Base-Base interactions energy: -635.791 where: short stacking energy: -280.294 Base-Backbone interact. energy: -0.649 local terms energy: -282.902790 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -61.513 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -83.039 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -923.153384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.153384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.153384 (E_RNA) where: Base-Base interactions energy: -638.936 where: short stacking energy: -273.510 Base-Backbone interact. energy: -1.883 local terms energy: -282.333956 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -60.977 flat angles P-C4'-P energy: -40.395 tors. eta vs tors. theta energy: -82.593 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: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -801.311022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.311022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.311022 (E_RNA) where: Base-Base interactions energy: -546.582 where: short stacking energy: -224.771 Base-Backbone interact. energy: -0.670 local terms energy: -254.058455 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -68.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -797.639906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.639906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.639906 (E_RNA) where: Base-Base interactions energy: -550.771 where: short stacking energy: -241.564 Base-Backbone interact. energy: -1.613 local terms energy: -245.256206 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -75.676 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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -639.456917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.456917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.456917 (E_RNA) where: Base-Base interactions energy: -429.620 where: short stacking energy: -185.554 Base-Backbone interact. energy: -0.782 local terms energy: -209.054818 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -626.642776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.642776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.642776 (E_RNA) where: Base-Base interactions energy: -404.692 where: short stacking energy: -184.345 Base-Backbone interact. energy: -0.297 local terms energy: -221.653375 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -31.195 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: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -519.944724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.944724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.944724 (E_RNA) where: Base-Base interactions energy: -344.833 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.345 local terms energy: -174.766255 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -311.192704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.192704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.192704 (E_RNA) where: Base-Base interactions energy: -139.213 where: short stacking energy: -91.056 Base-Backbone interact. energy: 3.230 local terms energy: -175.209598 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -12.138 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: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -350.064930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.064930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.064930 (E_RNA) where: Base-Base interactions energy: -192.275 where: short stacking energy: -83.892 Base-Backbone interact. energy: 5.577 local terms energy: -163.367009 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -12.026 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: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -938.946986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.946986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.946986 (E_RNA) where: Base-Base interactions energy: -659.609 where: short stacking energy: -267.210 Base-Backbone interact. energy: -1.399 local terms energy: -277.938842 where: bonds (distance) C4'-P energy: -53.138 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -37.224 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: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -919.814086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.814086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.814086 (E_RNA) where: Base-Base interactions energy: -652.123 where: short stacking energy: -261.899 Base-Backbone interact. energy: 0.377 local terms energy: -268.067406 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -42.629 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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -915.802120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.802120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.802120 (E_RNA) where: Base-Base interactions energy: -636.230 where: short stacking energy: -265.449 Base-Backbone interact. energy: -0.271 local terms energy: -279.301393 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -43.463 tors. eta vs tors. theta energy: -74.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -840.723419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.723419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.723419 (E_RNA) where: Base-Base interactions energy: -568.185 where: short stacking energy: -239.921 Base-Backbone interact. energy: -0.144 local terms energy: -272.393793 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -40.151 tors. eta vs tors. theta energy: -77.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -769.918364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.918364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.918364 (E_RNA) where: Base-Base interactions energy: -540.538 where: short stacking energy: -216.458 Base-Backbone interact. energy: 0.566 local terms energy: -229.946567 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -651.141464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.141464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.141464 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -196.256 Base-Backbone interact. energy: -1.116 local terms energy: -229.904427 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -591.008194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.008194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.008194 (E_RNA) where: Base-Base interactions energy: -392.002 where: short stacking energy: -170.064 Base-Backbone interact. energy: 1.050 local terms energy: -200.056376 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -558.266366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.266366 (E_RNA) where: Base-Base interactions energy: -350.797 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.709 local terms energy: -206.759683 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -344.041650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.041650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.041650 (E_RNA) where: Base-Base interactions energy: -175.958 where: short stacking energy: -104.698 Base-Backbone interact. energy: 0.128 local terms energy: -168.211891 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -7.930 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: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -350.729210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.729210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.729210 (E_RNA) where: Base-Base interactions energy: -178.059 where: short stacking energy: -85.333 Base-Backbone interact. energy: -0.347 local terms energy: -172.323256 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -8.679 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: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -938.944381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.944381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.944381 (E_RNA) where: Base-Base interactions energy: -658.745 where: short stacking energy: -281.841 Base-Backbone interact. energy: -0.471 local terms energy: -279.727701 where: bonds (distance) C4'-P energy: -49.108 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -58.744 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -81.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -922.720865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.720865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.720865 (E_RNA) where: Base-Base interactions energy: -653.593 where: short stacking energy: -271.835 Base-Backbone interact. energy: 0.699 local terms energy: -269.826082 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -42.541 tors. eta vs tors. theta energy: -78.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -917.757931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.757931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.757931 (E_RNA) where: Base-Base interactions energy: -634.465 where: short stacking energy: -264.059 Base-Backbone interact. energy: -1.236 local terms energy: -282.057107 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -47.013 tors. eta vs tors. theta energy: -79.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -829.435798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.435798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.435798 (E_RNA) where: Base-Base interactions energy: -589.823 where: short stacking energy: -249.430 Base-Backbone interact. energy: 1.800 local terms energy: -241.412322 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -69.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -726.415932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.415932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.415932 (E_RNA) where: Base-Base interactions energy: -501.354 where: short stacking energy: -198.807 Base-Backbone interact. energy: 0.243 local terms energy: -225.305339 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -55.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -636.233698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.233698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.233698 (E_RNA) where: Base-Base interactions energy: -416.558 where: short stacking energy: -195.936 Base-Backbone interact. energy: -0.532 local terms energy: -219.144532 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -614.692333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.692333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.692333 (E_RNA) where: Base-Base interactions energy: -404.664 where: short stacking energy: -183.578 Base-Backbone interact. energy: -0.941 local terms energy: -209.087081 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -55.016 flat angles P-C4'-P energy: -29.503 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -545.122708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.122708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.122708 (E_RNA) where: Base-Base interactions energy: -354.172 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.485 local terms energy: -190.465058 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -335.758102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.758102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.758102 (E_RNA) where: Base-Base interactions energy: -172.607 where: short stacking energy: -89.804 Base-Backbone interact. energy: 0.463 local terms energy: -163.613949 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -297.970097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.970097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.970097 (E_RNA) where: Base-Base interactions energy: -140.151 where: short stacking energy: -87.338 Base-Backbone interact. energy: -1.352 local terms energy: -156.466859 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -4.156 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -935.041005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.041005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.041005 (E_RNA) where: Base-Base interactions energy: -642.815 where: short stacking energy: -262.264 Base-Backbone interact. energy: -0.276 local terms energy: -291.950038 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -56.432 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -45.899 tors. eta vs tors. theta energy: -81.220 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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -922.060109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.060109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.060109 (E_RNA) where: Base-Base interactions energy: -644.126 where: short stacking energy: -250.685 Base-Backbone interact. energy: -0.422 local terms energy: -277.512131 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -75.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -905.815536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.815536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.815536 (E_RNA) where: Base-Base interactions energy: -622.058 where: short stacking energy: -258.745 Base-Backbone interact. energy: 1.142 local terms energy: -284.899759 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -58.342 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -83.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -761.096369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.096369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.096369 (E_RNA) where: Base-Base interactions energy: -516.171 where: short stacking energy: -203.585 Base-Backbone interact. energy: -0.504 local terms energy: -244.421242 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -782.289510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.289510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.289510 (E_RNA) where: Base-Base interactions energy: -533.609 where: short stacking energy: -224.253 Base-Backbone interact. energy: -1.547 local terms energy: -247.134307 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -70.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -632.830786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.830786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.830786 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -177.805 Base-Backbone interact. energy: -2.188 local terms energy: -200.934453 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -48.135 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -649.516852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.516852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.516852 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -199.966 Base-Backbone interact. energy: -0.219 local terms energy: -218.432947 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -586.691167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.691167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.691167 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.800 local terms energy: -187.905843 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -30.987 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -354.175020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.175020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.175020 (E_RNA) where: Base-Base interactions energy: -175.057 where: short stacking energy: -90.772 Base-Backbone interact. energy: -2.539 local terms energy: -176.579487 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -7.455 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: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -315.227013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.227013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.227013 (E_RNA) where: Base-Base interactions energy: -153.556 where: short stacking energy: -84.703 Base-Backbone interact. energy: -1.118 local terms energy: -160.553431 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -47.716 flat angles C4'-P-C4' energy: -45.355 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -5.885 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -946.312254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.312254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.312254 (E_RNA) where: Base-Base interactions energy: -658.267 where: short stacking energy: -266.161 Base-Backbone interact. energy: -0.625 local terms energy: -287.419631 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -75.652 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: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -923.072448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.072448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.072448 (E_RNA) where: Base-Base interactions energy: -635.083 where: short stacking energy: -265.447 Base-Backbone interact. energy: -0.822 local terms energy: -287.167346 where: bonds (distance) C4'-P energy: -52.855 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -74.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -899.030298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.030298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.030298 (E_RNA) where: Base-Base interactions energy: -616.717 where: short stacking energy: -259.889 Base-Backbone interact. energy: -0.183 local terms energy: -282.130518 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -83.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -804.276135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.276135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.276135 (E_RNA) where: Base-Base interactions energy: -544.329 where: short stacking energy: -236.201 Base-Backbone interact. energy: -3.959 local terms energy: -255.988408 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -72.569 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: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -777.877548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.877548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.877548 (E_RNA) where: Base-Base interactions energy: -520.976 where: short stacking energy: -220.901 Base-Backbone interact. energy: -0.440 local terms energy: -256.461943 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -56.882 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -67.739 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: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -634.534362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.534362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.534362 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -179.599 Base-Backbone interact. energy: -3.823 local terms energy: -200.981449 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -618.816650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.816650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.816650 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -181.524 Base-Backbone interact. energy: 1.100 local terms energy: -235.234022 where: bonds (distance) C4'-P energy: -60.437 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -53.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -600.335049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.335049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.335049 (E_RNA) where: Base-Base interactions energy: -404.897 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.276 local terms energy: -195.162419 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -32.238 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: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -342.107695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.107695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.107695 (E_RNA) where: Base-Base interactions energy: -177.795 where: short stacking energy: -100.325 Base-Backbone interact. energy: -2.172 local terms energy: -162.140215 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -338.758567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.758567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.758567 (E_RNA) where: Base-Base interactions energy: -189.851 where: short stacking energy: -83.228 Base-Backbone interact. energy: -1.265 local terms energy: -147.642149 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -4.694 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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -950.809862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.809862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.809862 (E_RNA) where: Base-Base interactions energy: -666.652 where: short stacking energy: -265.128 Base-Backbone interact. energy: 1.130 local terms energy: -285.287473 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -79.604 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -905.417226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.417226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.417226 (E_RNA) where: Base-Base interactions energy: -620.454 where: short stacking energy: -269.525 Base-Backbone interact. energy: -0.934 local terms energy: -284.029332 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -58.777 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -83.214 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: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -893.960980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.960980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.960980 (E_RNA) where: Base-Base interactions energy: -635.312 where: short stacking energy: -268.657 Base-Backbone interact. energy: -0.629 local terms energy: -258.019552 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -79.376 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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -793.439667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.439667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.439667 (E_RNA) where: Base-Base interactions energy: -533.427 where: short stacking energy: -230.843 Base-Backbone interact. energy: 0.229 local terms energy: -260.242355 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -64.359 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: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -814.215884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.215884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.215884 (E_RNA) where: Base-Base interactions energy: -559.985 where: short stacking energy: -246.478 Base-Backbone interact. energy: -0.350 local terms energy: -253.881564 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -76.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -622.770282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.770282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.770282 (E_RNA) where: Base-Base interactions energy: -393.438 where: short stacking energy: -177.312 Base-Backbone interact. energy: -1.146 local terms energy: -228.186063 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -595.251715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.251715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.251715 (E_RNA) where: Base-Base interactions energy: -383.627 where: short stacking energy: -167.001 Base-Backbone interact. energy: 0.787 local terms energy: -212.410827 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -49.598 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: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -591.491207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491207 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -166.700 Base-Backbone interact. energy: 1.413 local terms energy: -203.101030 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -311.094009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.094009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.094009 (E_RNA) where: Base-Base interactions energy: -150.043 where: short stacking energy: -86.743 Base-Backbone interact. energy: 0.220 local terms energy: -161.270740 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -3.443 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -317.943962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.943962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.943962 (E_RNA) where: Base-Base interactions energy: -161.953 where: short stacking energy: -84.307 Base-Backbone interact. energy: -1.787 local terms energy: -154.204007 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -942.950555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.950555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.950555 (E_RNA) where: Base-Base interactions energy: -655.918 where: short stacking energy: -262.012 Base-Backbone interact. energy: 0.834 local terms energy: -287.866031 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -79.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -910.093494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.093494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.093494 (E_RNA) where: Base-Base interactions energy: -621.982 where: short stacking energy: -257.803 Base-Backbone interact. energy: 0.297 local terms energy: -288.408710 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -88.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -915.978144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.978144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.978144 (E_RNA) where: Base-Base interactions energy: -657.440 where: short stacking energy: -273.933 Base-Backbone interact. energy: -0.356 local terms energy: -258.182011 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -76.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -792.953057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.953057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.953057 (E_RNA) where: Base-Base interactions energy: -558.745 where: short stacking energy: -225.409 Base-Backbone interact. energy: -0.488 local terms energy: -233.719722 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -57.902 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -57.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -793.165990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.165990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.165990 (E_RNA) where: Base-Base interactions energy: -539.059 where: short stacking energy: -231.894 Base-Backbone interact. energy: -0.421 local terms energy: -253.686039 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -57.416 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -69.808 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: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -658.782199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.782199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.782199 (E_RNA) where: Base-Base interactions energy: -433.926 where: short stacking energy: -197.059 Base-Backbone interact. energy: -0.813 local terms energy: -224.043820 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -603.285925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.285925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.285925 (E_RNA) where: Base-Base interactions energy: -381.319 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.857 local terms energy: -221.110312 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -56.384 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -40.462 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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -562.938644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.938644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.938644 (E_RNA) where: Base-Base interactions energy: -380.330 where: short stacking energy: -174.888 Base-Backbone interact. energy: -0.453 local terms energy: -182.155327 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -26.130 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: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -332.787665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.787665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.787665 (E_RNA) where: Base-Base interactions energy: -174.032 where: short stacking energy: -110.275 Base-Backbone interact. energy: -1.084 local terms energy: -157.671363 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -335.037058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.037058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.037058 (E_RNA) where: Base-Base interactions energy: -176.729 where: short stacking energy: -82.656 Base-Backbone interact. energy: 1.201 local terms energy: -159.508938 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -926.093170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.093170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.093170 (E_RNA) where: Base-Base interactions energy: -645.497 where: short stacking energy: -266.130 Base-Backbone interact. energy: -0.266 local terms energy: -280.329617 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -73.049 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: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -923.074250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.074250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.074250 (E_RNA) where: Base-Base interactions energy: -641.969 where: short stacking energy: -272.325 Base-Backbone interact. energy: -0.120 local terms energy: -280.985556 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -43.887 tors. eta vs tors. theta energy: -79.238 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: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -899.364300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.364300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.364300 (E_RNA) where: Base-Base interactions energy: -618.674 where: short stacking energy: -269.593 Base-Backbone interact. energy: -0.555 local terms energy: -280.135219 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -50.905 flat angles C4'-P-C4' energy: -61.186 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -87.904 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: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -840.568023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.568023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.568023 (E_RNA) where: Base-Base interactions energy: -582.282 where: short stacking energy: -254.717 Base-Backbone interact. energy: -0.805 local terms energy: -257.480581 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -81.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -792.266257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.266257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.266257 (E_RNA) where: Base-Base interactions energy: -538.936 where: short stacking energy: -235.073 Base-Backbone interact. energy: 1.160 local terms energy: -254.490236 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -622.143699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.143699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.143699 (E_RNA) where: Base-Base interactions energy: -414.599 where: short stacking energy: -185.088 Base-Backbone interact. energy: -0.749 local terms energy: -206.795109 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -611.708428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.708428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.708428 (E_RNA) where: Base-Base interactions energy: -402.802 where: short stacking energy: -181.889 Base-Backbone interact. energy: 0.817 local terms energy: -209.724114 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -51.343 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: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -546.860574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.860574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.860574 (E_RNA) where: Base-Base interactions energy: -342.216 where: short stacking energy: -151.686 Base-Backbone interact. energy: 0.164 local terms energy: -204.808619 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -338.726636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.726636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.726636 (E_RNA) where: Base-Base interactions energy: -177.496 where: short stacking energy: -90.870 Base-Backbone interact. energy: 1.771 local terms energy: -163.002185 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -33.796 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: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -294.400085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.400085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.400085 (E_RNA) where: Base-Base interactions energy: -160.489 where: short stacking energy: -76.944 Base-Backbone interact. energy: 1.641 local terms energy: -135.551646 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -2.058 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: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -937.917065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.917065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.917065 (E_RNA) where: Base-Base interactions energy: -640.030 where: short stacking energy: -254.141 Base-Backbone interact. energy: -1.402 local terms energy: -296.484434 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -75.098 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: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -924.470775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.470775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.470775 (E_RNA) where: Base-Base interactions energy: -644.801 where: short stacking energy: -264.551 Base-Backbone interact. energy: -0.612 local terms energy: -279.057940 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -50.568 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -77.511 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: 392 Temperature: 1.000000 Total energy: -893.116889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.116889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.116889 (E_RNA) where: Base-Base interactions energy: -604.599 where: short stacking energy: -255.791 Base-Backbone interact. energy: 1.512 local terms energy: -290.029715 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -38.556 tors. eta vs tors. theta energy: -84.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -831.931950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.931950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.931950 (E_RNA) where: Base-Base interactions energy: -561.240 where: short stacking energy: -235.362 Base-Backbone interact. energy: 2.174 local terms energy: -272.865688 where: bonds (distance) C4'-P energy: -53.640 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -83.736 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: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -769.738872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.738872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.738872 (E_RNA) where: Base-Base interactions energy: -525.893 where: short stacking energy: -226.878 Base-Backbone interact. energy: -0.782 local terms energy: -243.063960 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -62.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -668.179592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.179592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.179592 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -187.512 Base-Backbone interact. energy: -1.309 local terms energy: -237.290439 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -55.494 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -607.973382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.973382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.973382 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -153.842 Base-Backbone interact. energy: 0.644 local terms energy: -209.051933 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -532.941008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.941008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.941008 (E_RNA) where: Base-Base interactions energy: -333.359 where: short stacking energy: -144.708 Base-Backbone interact. energy: -1.740 local terms energy: -197.842533 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -31.990 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: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -368.079609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.079609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.079609 (E_RNA) where: Base-Base interactions energy: -179.174 where: short stacking energy: -91.820 Base-Backbone interact. energy: -2.300 local terms energy: -186.604995 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -7.878 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: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -298.910496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.910496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.910496 (E_RNA) where: Base-Base interactions energy: -146.689 where: short stacking energy: -63.031 Base-Backbone interact. energy: -2.153 local terms energy: -150.068732 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: 9.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -932.371249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.371249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.371249 (E_RNA) where: Base-Base interactions energy: -669.499 where: short stacking energy: -266.610 Base-Backbone interact. energy: -0.652 local terms energy: -262.220279 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -56.518 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -78.740 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: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -919.146062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.146062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.146062 (E_RNA) where: Base-Base interactions energy: -619.659 where: short stacking energy: -280.223 Base-Backbone interact. energy: 1.483 local terms energy: -300.969655 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -60.503 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -88.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -909.294434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.294434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.294434 (E_RNA) where: Base-Base interactions energy: -650.435 where: short stacking energy: -275.809 Base-Backbone interact. energy: -0.183 local terms energy: -258.676469 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -46.078 tors. eta vs tors. theta energy: -76.756 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: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -828.948103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.948103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.948103 (E_RNA) where: Base-Base interactions energy: -566.374 where: short stacking energy: -236.428 Base-Backbone interact. energy: -0.625 local terms energy: -261.949298 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -41.179 tors. eta vs tors. theta energy: -73.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -794.005970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.005970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.005970 (E_RNA) where: Base-Base interactions energy: -541.560 where: short stacking energy: -230.284 Base-Backbone interact. energy: 0.882 local terms energy: -253.327886 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -64.949 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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -616.949043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.949043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.949043 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -160.796 Base-Backbone interact. energy: -3.219 local terms energy: -212.768942 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -589.616149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.616149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616149 (E_RNA) where: Base-Base interactions energy: -382.573 where: short stacking energy: -153.320 Base-Backbone interact. energy: -1.692 local terms energy: -205.351454 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -37.942 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -548.847801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.847801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.847801 (E_RNA) where: Base-Base interactions energy: -351.158 where: short stacking energy: -132.505 Base-Backbone interact. energy: -1.786 local terms energy: -195.903719 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -22.594 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: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -329.451575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.451575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.451575 (E_RNA) where: Base-Base interactions energy: -166.045 where: short stacking energy: -86.341 Base-Backbone interact. energy: 2.560 local terms energy: -165.966201 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -297.328191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.328191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.328191 (E_RNA) where: Base-Base interactions energy: -143.413 where: short stacking energy: -66.146 Base-Backbone interact. energy: -0.702 local terms energy: -153.213050 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -935.498063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.498063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.498063 (E_RNA) where: Base-Base interactions energy: -649.109 where: short stacking energy: -267.452 Base-Backbone interact. energy: -0.057 local terms energy: -286.331900 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -58.461 flat angles P-C4'-P energy: -42.817 tors. eta vs tors. theta energy: -82.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -912.245678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.245678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.245678 (E_RNA) where: Base-Base interactions energy: -625.101 where: short stacking energy: -271.786 Base-Backbone interact. energy: -0.211 local terms energy: -286.933507 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -89.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -893.471367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.471367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.471367 (E_RNA) where: Base-Base interactions energy: -607.936 where: short stacking energy: -252.264 Base-Backbone interact. energy: -1.945 local terms energy: -283.589928 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -76.262 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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -842.662651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.662651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.662651 (E_RNA) where: Base-Base interactions energy: -579.921 where: short stacking energy: -239.771 Base-Backbone interact. energy: -1.130 local terms energy: -261.611286 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -79.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -775.751138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.751138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.751138 (E_RNA) where: Base-Base interactions energy: -537.534 where: short stacking energy: -212.303 Base-Backbone interact. energy: -1.516 local terms energy: -236.701817 where: bonds (distance) C4'-P energy: -47.482 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -67.061 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -617.510045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.510045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.510045 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -176.976 Base-Backbone interact. energy: -0.931 local terms energy: -209.785769 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -599.193220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.193220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193220 (E_RNA) where: Base-Base interactions energy: -396.620 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.808 local terms energy: -201.764956 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -518.253334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.253334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.253334 (E_RNA) where: Base-Base interactions energy: -330.293 where: short stacking energy: -152.681 Base-Backbone interact. energy: 0.127 local terms energy: -188.087762 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -27.649 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: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -326.221629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.221629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.221629 (E_RNA) where: Base-Base interactions energy: -173.365 where: short stacking energy: -84.938 Base-Backbone interact. energy: 0.208 local terms energy: -153.065297 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -5.126 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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -322.085063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.085063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.085063 (E_RNA) where: Base-Base interactions energy: -160.029 where: short stacking energy: -79.906 Base-Backbone interact. energy: -0.765 local terms energy: -161.290455 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -917.927744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.927744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.927744 (E_RNA) where: Base-Base interactions energy: -643.986 where: short stacking energy: -255.918 Base-Backbone interact. energy: 0.069 local terms energy: -274.010778 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -72.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -941.799613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.799613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.799613 (E_RNA) where: Base-Base interactions energy: -653.894 where: short stacking energy: -287.353 Base-Backbone interact. energy: -0.290 local terms energy: -287.616108 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -88.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -874.198102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.198102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.198102 (E_RNA) where: Base-Base interactions energy: -605.410 where: short stacking energy: -257.928 Base-Backbone interact. energy: -0.638 local terms energy: -268.149980 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -84.284 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: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -847.176739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.176739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.176739 (E_RNA) where: Base-Base interactions energy: -579.660 where: short stacking energy: -243.366 Base-Backbone interact. energy: -1.015 local terms energy: -266.502330 where: bonds (distance) C4'-P energy: -49.409 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -81.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -748.966914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.966914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.966914 (E_RNA) where: Base-Base interactions energy: -519.272 where: short stacking energy: -212.842 Base-Backbone interact. energy: 1.031 local terms energy: -230.725758 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -58.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -643.830138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.830138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.830138 (E_RNA) where: Base-Base interactions energy: -410.940 where: short stacking energy: -169.059 Base-Backbone interact. energy: -1.367 local terms energy: -231.523503 where: bonds (distance) C4'-P energy: -53.971 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -609.916148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.916148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.916148 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -172.968 Base-Backbone interact. energy: -2.029 local terms energy: -209.902590 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -31.817 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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -520.751067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.751067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.751067 (E_RNA) where: Base-Base interactions energy: -324.839 where: short stacking energy: -136.426 Base-Backbone interact. energy: 1.933 local terms energy: -197.845019 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -298.228696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.228696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.228696 (E_RNA) where: Base-Base interactions energy: -163.842 where: short stacking energy: -88.049 Base-Backbone interact. energy: -1.578 local terms energy: -132.808095 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: 2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -354.721114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.721114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721114 (E_RNA) where: Base-Base interactions energy: -194.793 where: short stacking energy: -99.948 Base-Backbone interact. energy: 2.718 local terms energy: -162.645709 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: 1.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -939.756488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.756488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.756488 (E_RNA) where: Base-Base interactions energy: -641.531 where: short stacking energy: -277.663 Base-Backbone interact. energy: 0.239 local terms energy: -298.464050 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -85.502 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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -913.020594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.020594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.020594 (E_RNA) where: Base-Base interactions energy: -648.367 where: short stacking energy: -270.396 Base-Backbone interact. energy: 3.566 local terms energy: -268.220179 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -78.515 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: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -899.414981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.414981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.414981 (E_RNA) where: Base-Base interactions energy: -630.557 where: short stacking energy: -262.246 Base-Backbone interact. energy: -0.574 local terms energy: -268.283859 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -89.874 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -857.662340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.662340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.662340 (E_RNA) where: Base-Base interactions energy: -578.469 where: short stacking energy: -245.084 Base-Backbone interact. energy: -0.274 local terms energy: -278.919210 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -52.356 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -74.870 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -779.172613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.172613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.172613 (E_RNA) where: Base-Base interactions energy: -537.237 where: short stacking energy: -210.043 Base-Backbone interact. energy: 0.882 local terms energy: -242.817462 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -647.093070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.093070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.093070 (E_RNA) where: Base-Base interactions energy: -425.625 where: short stacking energy: -201.044 Base-Backbone interact. energy: -0.845 local terms energy: -220.622665 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -620.450994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.450994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.450994 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -182.187 Base-Backbone interact. energy: 2.019 local terms energy: -206.497499 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -535.959219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.959219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.959219 (E_RNA) where: Base-Base interactions energy: -346.612 where: short stacking energy: -152.772 Base-Backbone interact. energy: -1.159 local terms energy: -188.188539 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -49.342 flat angles C4'-P-C4' energy: -52.879 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -33.508 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -357.637342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.637342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.637342 (E_RNA) where: Base-Base interactions energy: -191.292 where: short stacking energy: -99.481 Base-Backbone interact. energy: 2.814 local terms energy: -169.159523 where: bonds (distance) C4'-P energy: -48.708 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -14.912 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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -348.432166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.432166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.432166 (E_RNA) where: Base-Base interactions energy: -185.641 where: short stacking energy: -102.867 Base-Backbone interact. energy: -1.184 local terms energy: -161.607006 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -9.177 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: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -938.187144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.187144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.187144 (E_RNA) where: Base-Base interactions energy: -642.877 where: short stacking energy: -271.772 Base-Backbone interact. energy: -0.016 local terms energy: -295.294551 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -58.594 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -82.079 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: 397 Temperature: 0.950000 Total energy: -907.309666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.309666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.309666 (E_RNA) where: Base-Base interactions energy: -625.731 where: short stacking energy: -274.091 Base-Backbone interact. energy: -0.241 local terms energy: -281.337703 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -87.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -864.099631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.099631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.099631 (E_RNA) where: Base-Base interactions energy: -610.433 where: short stacking energy: -258.735 Base-Backbone interact. energy: -1.929 local terms energy: -251.737988 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -57.017 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -70.044 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: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -861.383625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.383625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.383625 (E_RNA) where: Base-Base interactions energy: -586.385 where: short stacking energy: -258.755 Base-Backbone interact. energy: 3.436 local terms energy: -278.435020 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -79.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -773.513381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.513381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.513381 (E_RNA) where: Base-Base interactions energy: -541.687 where: short stacking energy: -229.126 Base-Backbone interact. energy: -0.044 local terms energy: -231.782677 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -59.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -643.220873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.220873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.220873 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -188.130 Base-Backbone interact. energy: -4.561 local terms energy: -218.385382 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -613.934998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.934998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.934998 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -173.301 Base-Backbone interact. energy: -1.122 local terms energy: -219.108279 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -46.295 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -496.523962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.523962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.523962 (E_RNA) where: Base-Base interactions energy: -306.674 where: short stacking energy: -130.422 Base-Backbone interact. energy: -0.578 local terms energy: -189.272330 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -17.777 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: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -337.538882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.538882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.538882 (E_RNA) where: Base-Base interactions energy: -183.275 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.565 local terms energy: -153.699317 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -321.051439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.051439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.051439 (E_RNA) where: Base-Base interactions energy: -180.725 where: short stacking energy: -92.342 Base-Backbone interact. energy: -0.608 local terms energy: -139.718333 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -932.877818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.877818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.877818 (E_RNA) where: Base-Base interactions energy: -646.138 where: short stacking energy: -266.833 Base-Backbone interact. energy: 0.685 local terms energy: -287.424886 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -50.820 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -83.140 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -908.723434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.723434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.723434 (E_RNA) where: Base-Base interactions energy: -641.436 where: short stacking energy: -269.718 Base-Backbone interact. energy: 0.634 local terms energy: -267.921057 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -59.537 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -75.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -887.944228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.944228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.944228 (E_RNA) where: Base-Base interactions energy: -606.999 where: short stacking energy: -254.586 Base-Backbone interact. energy: -0.565 local terms energy: -280.380811 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -81.861 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: 398 Temperature: 1.050000 Total energy: -865.123497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.123497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.123497 (E_RNA) where: Base-Base interactions energy: -589.384 where: short stacking energy: -259.655 Base-Backbone interact. energy: -0.626 local terms energy: -275.113365 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -56.071 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -78.616 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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -783.180875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.180875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.180875 (E_RNA) where: Base-Base interactions energy: -547.087 where: short stacking energy: -236.190 Base-Backbone interact. energy: 1.754 local terms energy: -237.847820 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -64.297 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: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -646.354676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.354676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.354676 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -185.946 Base-Backbone interact. energy: -0.167 local terms energy: -209.007329 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -601.613165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.613165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.613165 (E_RNA) where: Base-Base interactions energy: -387.595 where: short stacking energy: -168.566 Base-Backbone interact. energy: -1.422 local terms energy: -212.596648 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -43.601 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: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -530.747677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.747677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.747677 (E_RNA) where: Base-Base interactions energy: -340.855 where: short stacking energy: -135.869 Base-Backbone interact. energy: 0.366 local terms energy: -190.258644 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -301.577396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.577396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.577396 (E_RNA) where: Base-Base interactions energy: -153.838 where: short stacking energy: -87.849 Base-Backbone interact. energy: -2.003 local terms energy: -145.736312 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -26.431 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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -306.592403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.592403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.592403 (E_RNA) where: Base-Base interactions energy: -150.705 where: short stacking energy: -78.700 Base-Backbone interact. energy: -0.922 local terms energy: -154.965837 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -33.037 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: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -945.563655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.563655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.563655 (E_RNA) where: Base-Base interactions energy: -658.905 where: short stacking energy: -270.745 Base-Backbone interact. energy: -0.416 local terms energy: -286.242278 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -85.243 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: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -896.980895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.980895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.980895 (E_RNA) where: Base-Base interactions energy: -630.189 where: short stacking energy: -251.344 Base-Backbone interact. energy: 1.133 local terms energy: -267.925439 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -74.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -903.432527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.432527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.432527 (E_RNA) where: Base-Base interactions energy: -613.924 where: short stacking energy: -253.909 Base-Backbone interact. energy: -0.719 local terms energy: -288.789151 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -55.934 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -81.097 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -839.948407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.948407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.948407 (E_RNA) where: Base-Base interactions energy: -573.080 where: short stacking energy: -243.445 Base-Backbone interact. energy: -1.349 local terms energy: -265.518994 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -81.336 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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -792.356197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.356197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.356197 (E_RNA) where: Base-Base interactions energy: -543.904 where: short stacking energy: -223.794 Base-Backbone interact. energy: -0.645 local terms energy: -247.806516 where: bonds (distance) C4'-P energy: -46.611 bonds (distance) P-C4' energy: -49.720 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -29.177 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -646.565892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.565892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.565892 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -177.179 Base-Backbone interact. energy: -0.628 local terms energy: -228.625356 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -48.627 flat angles P-C4'-P energy: -30.169 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -596.881472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.881472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881472 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.235 local terms energy: -213.656215 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -509.746535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.746535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.746535 (E_RNA) where: Base-Base interactions energy: -329.668 where: short stacking energy: -134.922 Base-Backbone interact. energy: -1.656 local terms energy: -178.422911 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -361.565456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.565456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.565456 (E_RNA) where: Base-Base interactions energy: -180.370 where: short stacking energy: -87.416 Base-Backbone interact. energy: 0.611 local terms energy: -181.806589 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -39.393 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -314.273776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.273776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.273776 (E_RNA) where: Base-Base interactions energy: -159.904 where: short stacking energy: -83.734 Base-Backbone interact. energy: -1.155 local terms energy: -153.214275 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: 3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -951.702831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.702831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.702831 (E_RNA) where: Base-Base interactions energy: -664.449 where: short stacking energy: -274.738 Base-Backbone interact. energy: 0.555 local terms energy: -287.808761 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -80.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -898.906122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.906122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.906122 (E_RNA) where: Base-Base interactions energy: -624.773 where: short stacking energy: -256.869 Base-Backbone interact. energy: -0.726 local terms energy: -273.407735 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -79.431 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -868.438692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.438692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.438692 (E_RNA) where: Base-Base interactions energy: -590.845 where: short stacking energy: -257.564 Base-Backbone interact. energy: -0.110 local terms energy: -277.483191 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -68.947 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -848.036933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.036933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.036933 (E_RNA) where: Base-Base interactions energy: -566.715 where: short stacking energy: -250.089 Base-Backbone interact. energy: -0.977 local terms energy: -280.345593 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -84.733 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -669.450835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.450835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.450835 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -206.988 Base-Backbone interact. energy: 1.977 local terms energy: -232.449907 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -770.101632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.101632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.101632 (E_RNA) where: Base-Base interactions energy: -540.303 where: short stacking energy: -219.516 Base-Backbone interact. energy: 1.341 local terms energy: -231.139250 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -598.940042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.940042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.940042 (E_RNA) where: Base-Base interactions energy: -373.190 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.616 local terms energy: -225.133645 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -36.660 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -540.058079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.058079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.058079 (E_RNA) where: Base-Base interactions energy: -358.097 where: short stacking energy: -154.213 Base-Backbone interact. energy: -2.026 local terms energy: -179.935275 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -53.653 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -380.200365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.200365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.200365 (E_RNA) where: Base-Base interactions energy: -204.239 where: short stacking energy: -124.020 Base-Backbone interact. energy: -0.337 local terms energy: -175.624263 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -26.415 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: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -297.510518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.510518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.510518 (E_RNA) where: Base-Base interactions energy: -148.172 where: short stacking energy: -84.447 Base-Backbone interact. energy: 3.601 local terms energy: -152.939431 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -946.962946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.962946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.962946 (E_RNA) where: Base-Base interactions energy: -663.680 where: short stacking energy: -270.097 Base-Backbone interact. energy: -0.259 local terms energy: -283.023774 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -82.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -912.511151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.511151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.511151 (E_RNA) where: Base-Base interactions energy: -638.991 where: short stacking energy: -260.685 Base-Backbone interact. energy: -1.389 local terms energy: -272.131088 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -72.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -859.833567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.833567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.833567 (E_RNA) where: Base-Base interactions energy: -580.258 where: short stacking energy: -243.165 Base-Backbone interact. energy: -0.783 local terms energy: -278.792486 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -59.846 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -831.891524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.891524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.891524 (E_RNA) where: Base-Base interactions energy: -584.084 where: short stacking energy: -247.965 Base-Backbone interact. energy: 1.280 local terms energy: -249.087917 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -36.120 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -669.280749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.280749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.280749 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -185.740 Base-Backbone interact. energy: -1.469 local terms energy: -232.064554 where: bonds (distance) C4'-P energy: -55.018 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -47.101 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: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -757.214116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.214116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.214116 (E_RNA) where: Base-Base interactions energy: -531.587 where: short stacking energy: -216.922 Base-Backbone interact. energy: -0.598 local terms energy: -225.029283 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -641.181707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.181707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.181707 (E_RNA) where: Base-Base interactions energy: -400.912 where: short stacking energy: -177.278 Base-Backbone interact. energy: -1.791 local terms energy: -238.478929 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -59.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -563.576597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.576597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.576597 (E_RNA) where: Base-Base interactions energy: -351.642 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.407 local terms energy: -211.527515 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -348.901799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.901799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.901799 (E_RNA) where: Base-Base interactions energy: -184.271 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.407 local terms energy: -164.224462 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -19.127 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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -285.098378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.098378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.098378 (E_RNA) where: Base-Base interactions energy: -141.079 where: short stacking energy: -82.348 Base-Backbone interact. energy: 0.981 local terms energy: -145.000282 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -940.719074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.719074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.719074 (E_RNA) where: Base-Base interactions energy: -648.536 where: short stacking energy: -266.433 Base-Backbone interact. energy: -2.216 local terms energy: -289.966567 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -57.706 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -85.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -920.350287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.350287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.350287 (E_RNA) where: Base-Base interactions energy: -645.765 where: short stacking energy: -266.977 Base-Backbone interact. energy: -1.103 local terms energy: -273.481958 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -83.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -829.205151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.205151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.205151 (E_RNA) where: Base-Base interactions energy: -550.012 where: short stacking energy: -248.722 Base-Backbone interact. energy: -0.285 local terms energy: -278.908173 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -37.686 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: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -831.241199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.241199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.241199 (E_RNA) where: Base-Base interactions energy: -574.815 where: short stacking energy: -236.958 Base-Backbone interact. energy: -0.961 local terms energy: -255.465585 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -33.834 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: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -731.496229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.496229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.496229 (E_RNA) where: Base-Base interactions energy: -500.541 where: short stacking energy: -196.663 Base-Backbone interact. energy: -0.324 local terms energy: -230.631288 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -51.208 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -670.308393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.308393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.308393 (E_RNA) where: Base-Base interactions energy: -449.436 where: short stacking energy: -197.099 Base-Backbone interact. energy: 0.066 local terms energy: -220.938312 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -591.394391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.394391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394391 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -180.151 Base-Backbone interact. energy: -0.335 local terms energy: -204.307791 where: bonds (distance) C4'-P energy: -50.706 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -568.591670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591670 (E_RNA) where: Base-Base interactions energy: -359.804 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.327 local terms energy: -208.460912 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -336.221278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.221278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.221278 (E_RNA) where: Base-Base interactions energy: -169.892 where: short stacking energy: -94.582 Base-Backbone interact. energy: -1.375 local terms energy: -164.953889 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -16.770 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: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -294.788060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.788060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.788060 (E_RNA) where: Base-Base interactions energy: -152.565 where: short stacking energy: -73.779 Base-Backbone interact. energy: -0.765 local terms energy: -141.458109 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: 10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -928.527129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.527129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.527129 (E_RNA) where: Base-Base interactions energy: -644.805 where: short stacking energy: -273.838 Base-Backbone interact. energy: -0.783 local terms energy: -282.939520 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -86.945 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: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -903.329645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.329645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.329645 (E_RNA) where: Base-Base interactions energy: -621.562 where: short stacking energy: -251.433 Base-Backbone interact. energy: -0.899 local terms energy: -280.868251 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -58.852 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -73.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -858.027091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.027091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.027091 (E_RNA) where: Base-Base interactions energy: -583.117 where: short stacking energy: -247.526 Base-Backbone interact. energy: 0.807 local terms energy: -275.717628 where: bonds (distance) C4'-P energy: -51.251 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -77.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -847.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.916936 (E_RNA) where: Base-Base interactions energy: -586.362 where: short stacking energy: -238.989 Base-Backbone interact. energy: -0.510 local terms energy: -261.045155 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -78.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -731.947488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.947488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.947488 (E_RNA) where: Base-Base interactions energy: -494.905 where: short stacking energy: -196.635 Base-Backbone interact. energy: -0.972 local terms energy: -236.070363 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -54.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -621.077768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.077768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.077768 (E_RNA) where: Base-Base interactions energy: -412.992 where: short stacking energy: -192.549 Base-Backbone interact. energy: 3.141 local terms energy: -211.226292 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -606.762665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.762665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.762665 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.662 local terms energy: -193.243140 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -44.874 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -561.908083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.908083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.908083 (E_RNA) where: Base-Base interactions energy: -368.740 where: short stacking energy: -153.896 Base-Backbone interact. energy: -1.214 local terms energy: -191.954222 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -53.288 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -316.375209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.375209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.375209 (E_RNA) where: Base-Base interactions energy: -166.421 where: short stacking energy: -91.655 Base-Backbone interact. energy: 1.584 local terms energy: -151.537590 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: 0.562 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: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -311.203481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.203481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.203481 (E_RNA) where: Base-Base interactions energy: -169.987 where: short stacking energy: -94.015 Base-Backbone interact. energy: 3.343 local terms energy: -144.558666 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: 7.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -924.696920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.696920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.696920 (E_RNA) where: Base-Base interactions energy: -638.396 where: short stacking energy: -277.043 Base-Backbone interact. energy: -1.287 local terms energy: -285.013798 where: bonds (distance) C4'-P energy: -51.408 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -62.556 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -86.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -905.294951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.294951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.294951 (E_RNA) where: Base-Base interactions energy: -636.517 where: short stacking energy: -269.967 Base-Backbone interact. energy: -0.786 local terms energy: -267.992046 where: bonds (distance) C4'-P energy: -50.190 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -75.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -839.599315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.599315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.599315 (E_RNA) where: Base-Base interactions energy: -547.559 where: short stacking energy: -233.972 Base-Backbone interact. energy: -1.258 local terms energy: -290.781821 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -77.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -837.454694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.454694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.454694 (E_RNA) where: Base-Base interactions energy: -582.878 where: short stacking energy: -240.257 Base-Backbone interact. energy: -0.408 local terms energy: -254.168002 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -75.012 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -754.991102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.991102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.991102 (E_RNA) where: Base-Base interactions energy: -533.204 where: short stacking energy: -218.050 Base-Backbone interact. energy: 1.259 local terms energy: -223.046398 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -50.492 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -626.779280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.779280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.779280 (E_RNA) where: Base-Base interactions energy: -399.624 where: short stacking energy: -172.006 Base-Backbone interact. energy: 1.680 local terms energy: -228.835030 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -612.028502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.028502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.028502 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -163.150 Base-Backbone interact. energy: 0.499 local terms energy: -216.142443 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -55.520 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -39.847 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: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -573.646133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646133 (E_RNA) where: Base-Base interactions energy: -376.489 where: short stacking energy: -155.411 Base-Backbone interact. energy: 0.365 local terms energy: -197.522172 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -33.462 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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -324.847402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.847402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.847402 (E_RNA) where: Base-Base interactions energy: -161.276 where: short stacking energy: -83.763 Base-Backbone interact. energy: 0.218 local terms energy: -163.789471 where: bonds (distance) C4'-P energy: -35.558 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -16.174 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: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -299.995497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.995497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.995497 (E_RNA) where: Base-Base interactions energy: -153.577 where: short stacking energy: -84.332 Base-Backbone interact. energy: -1.368 local terms energy: -145.050237 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: 4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -927.813624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.813624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.813624 (E_RNA) where: Base-Base interactions energy: -649.063 where: short stacking energy: -280.820 Base-Backbone interact. energy: -2.444 local terms energy: -276.306550 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -80.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -901.635136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.635136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.635136 (E_RNA) where: Base-Base interactions energy: -632.997 where: short stacking energy: -258.446 Base-Backbone interact. energy: -0.218 local terms energy: -268.420346 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -841.550849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.550849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.550849 (E_RNA) where: Base-Base interactions energy: -575.775 where: short stacking energy: -248.891 Base-Backbone interact. energy: 1.759 local terms energy: -267.533975 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -68.382 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: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -851.115680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.115680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.115680 (E_RNA) where: Base-Base interactions energy: -588.234 where: short stacking energy: -239.497 Base-Backbone interact. energy: 1.976 local terms energy: -264.858597 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -75.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -735.848639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.848639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.848639 (E_RNA) where: Base-Base interactions energy: -522.699 where: short stacking energy: -219.969 Base-Backbone interact. energy: -0.550 local terms energy: -212.599241 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -58.729 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -629.209139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.209139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.209139 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -185.196 Base-Backbone interact. energy: 0.650 local terms energy: -209.694327 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -44.919 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -577.176380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.176380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.176380 (E_RNA) where: Base-Base interactions energy: -380.796 where: short stacking energy: -172.589 Base-Backbone interact. energy: -1.851 local terms energy: -194.529779 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -36.690 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -583.796428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.796428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.796428 (E_RNA) where: Base-Base interactions energy: -369.500 where: short stacking energy: -154.284 Base-Backbone interact. energy: 0.330 local terms energy: -214.625583 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -41.417 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: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -328.288983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.288983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.288983 (E_RNA) where: Base-Base interactions energy: -185.718 where: short stacking energy: -97.902 Base-Backbone interact. energy: -0.819 local terms energy: -141.751071 where: bonds (distance) C4'-P energy: -37.760 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -309.244466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.244466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.244466 (E_RNA) where: Base-Base interactions energy: -168.257 where: short stacking energy: -101.477 Base-Backbone interact. energy: 3.473 local terms energy: -144.460758 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -8.004 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -935.743332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.743332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.743332 (E_RNA) where: Base-Base interactions energy: -642.033 where: short stacking energy: -278.781 Base-Backbone interact. energy: -0.010 local terms energy: -293.700742 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -40.915 tors. eta vs tors. theta energy: -82.985 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: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -915.714945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.714945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.714945 (E_RNA) where: Base-Base interactions energy: -660.552 where: short stacking energy: -260.667 Base-Backbone interact. energy: 0.779 local terms energy: -255.942307 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -77.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -837.476906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.476906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.476906 (E_RNA) where: Base-Base interactions energy: -574.024 where: short stacking energy: -233.223 Base-Backbone interact. energy: -1.451 local terms energy: -262.001316 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -74.989 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: 406 Temperature: 1.050000 Total energy: -807.326280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.326280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.326280 (E_RNA) where: Base-Base interactions energy: -535.434 where: short stacking energy: -245.463 Base-Backbone interact. energy: -0.006 local terms energy: -271.886057 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -74.219 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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -738.649045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.649045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.649045 (E_RNA) where: Base-Base interactions energy: -498.088 where: short stacking energy: -213.230 Base-Backbone interact. energy: -0.174 local terms energy: -240.386817 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -55.043 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -616.930807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.930807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.930807 (E_RNA) where: Base-Base interactions energy: -421.061 where: short stacking energy: -181.110 Base-Backbone interact. energy: 0.629 local terms energy: -196.498293 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -618.125437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.125437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.125437 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.784 local terms energy: -204.548064 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -47.147 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -40.685 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: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -618.064485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.064485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.064485 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -176.436 Base-Backbone interact. energy: -0.723 local terms energy: -207.344819 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -325.545222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.545222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.545222 (E_RNA) where: Base-Base interactions energy: -175.800 where: short stacking energy: -87.722 Base-Backbone interact. energy: 1.674 local terms energy: -151.418726 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -324.726658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.726658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.726658 (E_RNA) where: Base-Base interactions energy: -154.797 where: short stacking energy: -89.381 Base-Backbone interact. energy: -1.802 local terms energy: -168.126712 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -13.735 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -935.303688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.303688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.303688 (E_RNA) where: Base-Base interactions energy: -644.994 where: short stacking energy: -286.149 Base-Backbone interact. energy: -0.747 local terms energy: -289.561948 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -56.175 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -86.785 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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -933.410096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.410096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.410096 (E_RNA) where: Base-Base interactions energy: -655.897 where: short stacking energy: -264.297 Base-Backbone interact. energy: 0.247 local terms energy: -277.759766 where: bonds (distance) C4'-P energy: -59.609 bonds (distance) P-C4' energy: -52.159 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -76.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -855.175632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.175632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.175632 (E_RNA) where: Base-Base interactions energy: -590.485 where: short stacking energy: -239.719 Base-Backbone interact. energy: -1.645 local terms energy: -263.046122 where: bonds (distance) C4'-P energy: -44.882 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -41.494 tors. eta vs tors. theta energy: -73.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -774.401567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.401567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.401567 (E_RNA) where: Base-Base interactions energy: -534.279 where: short stacking energy: -220.415 Base-Backbone interact. energy: -0.965 local terms energy: -239.156667 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -59.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -753.180715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.180715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.180715 (E_RNA) where: Base-Base interactions energy: -512.025 where: short stacking energy: -211.678 Base-Backbone interact. energy: 0.364 local terms energy: -241.520353 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -59.668 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -62.025 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: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -650.618769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.618769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.618769 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -195.263 Base-Backbone interact. energy: -1.431 local terms energy: -229.566171 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -643.109655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.109655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.109655 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -176.030 Base-Backbone interact. energy: -0.878 local terms energy: -213.954545 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -41.325 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -590.714035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.714035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.714035 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -189.249 Base-Backbone interact. energy: 0.001 local terms energy: -199.047544 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -49.319 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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -317.367417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.367417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.367417 (E_RNA) where: Base-Base interactions energy: -168.070 where: short stacking energy: -98.432 Base-Backbone interact. energy: -1.010 local terms energy: -148.287851 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -336.533586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.533586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.533586 (E_RNA) where: Base-Base interactions energy: -175.233 where: short stacking energy: -94.126 Base-Backbone interact. energy: -1.372 local terms energy: -159.928972 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -4.237 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: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -953.667098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.667098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.667098 (E_RNA) where: Base-Base interactions energy: -660.209 where: short stacking energy: -274.624 Base-Backbone interact. energy: -0.920 local terms energy: -292.537649 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -79.032 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: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -925.490066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.490066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.490066 (E_RNA) where: Base-Base interactions energy: -641.266 where: short stacking energy: -278.056 Base-Backbone interact. energy: -0.100 local terms energy: -284.124355 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -46.146 tors. eta vs tors. theta energy: -88.691 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: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -893.203767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.203767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.203767 (E_RNA) where: Base-Base interactions energy: -609.526 where: short stacking energy: -256.107 Base-Backbone interact. energy: -0.665 local terms energy: -283.013182 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -67.819 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -76.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -782.926158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.926158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.926158 (E_RNA) where: Base-Base interactions energy: -521.641 where: short stacking energy: -223.211 Base-Backbone interact. energy: -1.972 local terms energy: -259.313663 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -55.166 flat angles P-C4'-P energy: -44.227 tors. eta vs tors. theta energy: -64.440 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: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -746.588883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.588883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.588883 (E_RNA) where: Base-Base interactions energy: -484.473 where: short stacking energy: -232.271 Base-Backbone interact. energy: -0.533 local terms energy: -261.582961 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -67.142 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: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -675.839849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.839849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.839849 (E_RNA) where: Base-Base interactions energy: -443.264 where: short stacking energy: -198.515 Base-Backbone interact. energy: -0.716 local terms energy: -231.860231 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -57.711 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -592.519327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.519327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.519327 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -166.101 Base-Backbone interact. energy: -1.989 local terms energy: -205.727317 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -590.070073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.070073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.070073 (E_RNA) where: Base-Base interactions energy: -384.075 where: short stacking energy: -180.225 Base-Backbone interact. energy: 0.381 local terms energy: -206.376424 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -315.053788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.053788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.053788 (E_RNA) where: Base-Base interactions energy: -140.596 where: short stacking energy: -61.953 Base-Backbone interact. energy: -1.292 local terms energy: -173.165745 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: 2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -309.796251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.796251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.796251 (E_RNA) where: Base-Base interactions energy: -157.628 where: short stacking energy: -80.134 Base-Backbone interact. energy: 2.943 local terms energy: -155.111151 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: 0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -954.693070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.693070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.693070 (E_RNA) where: Base-Base interactions energy: -671.691 where: short stacking energy: -269.639 Base-Backbone interact. energy: 1.283 local terms energy: -284.284681 where: bonds (distance) C4'-P energy: -52.438 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -58.683 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -81.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -911.597437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.597437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.597437 (E_RNA) where: Base-Base interactions energy: -639.441 where: short stacking energy: -263.980 Base-Backbone interact. energy: -0.103 local terms energy: -272.053151 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -58.304 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -80.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -888.662406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.662406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.662406 (E_RNA) where: Base-Base interactions energy: -614.284 where: short stacking energy: -254.004 Base-Backbone interact. energy: 0.163 local terms energy: -274.540802 where: bonds (distance) C4'-P energy: -48.831 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -81.215 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: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -778.332208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.332208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.332208 (E_RNA) where: Base-Base interactions energy: -518.686 where: short stacking energy: -204.384 Base-Backbone interact. energy: -0.835 local terms energy: -258.811498 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -65.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -758.619330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.619330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.619330 (E_RNA) where: Base-Base interactions energy: -507.425 where: short stacking energy: -210.284 Base-Backbone interact. energy: -0.777 local terms energy: -250.416774 where: bonds (distance) C4'-P energy: -55.424 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -66.760 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -640.814117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.814117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.814117 (E_RNA) where: Base-Base interactions energy: -416.119 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.720 local terms energy: -223.975219 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -42.495 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: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -635.745961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.745961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.745961 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -181.829 Base-Backbone interact. energy: 0.314 local terms energy: -221.596079 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -542.584616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.584616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.584616 (E_RNA) where: Base-Base interactions energy: -344.646 where: short stacking energy: -142.370 Base-Backbone interact. energy: -0.882 local terms energy: -197.056027 where: bonds (distance) C4'-P energy: -52.324 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -340.375000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.375000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.375000 (E_RNA) where: Base-Base interactions energy: -176.480 where: short stacking energy: -94.173 Base-Backbone interact. energy: 2.154 local terms energy: -166.048769 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -293.887685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.887685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.887685 (E_RNA) where: Base-Base interactions energy: -158.427 where: short stacking energy: -79.596 Base-Backbone interact. energy: 0.574 local terms energy: -136.034584 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -951.974982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.974982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.974982 (E_RNA) where: Base-Base interactions energy: -677.770 where: short stacking energy: -275.466 Base-Backbone interact. energy: 0.377 local terms energy: -274.582271 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -80.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -917.165613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.165613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.165613 (E_RNA) where: Base-Base interactions energy: -633.539 where: short stacking energy: -268.822 Base-Backbone interact. energy: -0.427 local terms energy: -283.199655 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -84.823 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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -899.194264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.194264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.194264 (E_RNA) where: Base-Base interactions energy: -628.847 where: short stacking energy: -271.677 Base-Backbone interact. energy: -0.925 local terms energy: -269.421922 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -62.633 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -85.516 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: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -796.331449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.331449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.331449 (E_RNA) where: Base-Base interactions energy: -547.302 where: short stacking energy: -242.013 Base-Backbone interact. energy: -2.249 local terms energy: -246.780664 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -36.023 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -759.842486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.842486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.842486 (E_RNA) where: Base-Base interactions energy: -501.493 where: short stacking energy: -238.283 Base-Backbone interact. energy: 0.770 local terms energy: -259.119883 where: bonds (distance) C4'-P energy: -55.031 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -72.628 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: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -644.928086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.928086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.928086 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -189.612 Base-Backbone interact. energy: -1.147 local terms energy: -219.164480 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -42.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -636.902076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.902076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.902076 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -181.964 Base-Backbone interact. energy: -1.525 local terms energy: -210.847891 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -531.670661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.670661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.670661 (E_RNA) where: Base-Base interactions energy: -325.548 where: short stacking energy: -138.147 Base-Backbone interact. energy: 0.979 local terms energy: -207.101373 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -26.554 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: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -320.787200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.787200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.787200 (E_RNA) where: Base-Base interactions energy: -159.222 where: short stacking energy: -97.685 Base-Backbone interact. energy: -0.577 local terms energy: -160.988980 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: 1.801 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: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -300.823051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.823051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.823051 (E_RNA) where: Base-Base interactions energy: -157.352 where: short stacking energy: -92.990 Base-Backbone interact. energy: -0.418 local terms energy: -143.052377 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -27.979 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: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -959.029570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.029570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.029570 (E_RNA) where: Base-Base interactions energy: -682.081 where: short stacking energy: -276.490 Base-Backbone interact. energy: 0.387 local terms energy: -277.336441 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -55.048 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -39.547 tors. eta vs tors. theta energy: -70.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -904.555457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.555457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.555457 (E_RNA) where: Base-Base interactions energy: -626.544 where: short stacking energy: -268.466 Base-Backbone interact. energy: 1.542 local terms energy: -279.553360 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -46.092 tors. eta vs tors. theta energy: -80.543 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: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -891.477605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.477605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.477605 (E_RNA) where: Base-Base interactions energy: -625.342 where: short stacking energy: -259.052 Base-Backbone interact. energy: -0.608 local terms energy: -265.527082 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -39.616 tors. eta vs tors. theta energy: -74.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -797.807275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.807275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.807275 (E_RNA) where: Base-Base interactions energy: -536.195 where: short stacking energy: -233.584 Base-Backbone interact. energy: -0.128 local terms energy: -261.484287 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -69.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -767.846168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.846168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.846168 (E_RNA) where: Base-Base interactions energy: -517.311 where: short stacking energy: -213.225 Base-Backbone interact. energy: -1.290 local terms energy: -249.245268 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -57.587 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: 411 Temperature: 1.150000 Total energy: -671.531552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.531552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.531552 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -190.587 Base-Backbone interact. energy: -2.041 local terms energy: -238.800851 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -602.687671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.687671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687671 (E_RNA) where: Base-Base interactions energy: -379.991 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.261 local terms energy: -222.435387 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -479.819181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.819181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.819181 (E_RNA) where: Base-Base interactions energy: -302.540 where: short stacking energy: -141.647 Base-Backbone interact. energy: -3.665 local terms energy: -173.613609 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -336.242696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.242696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.242696 (E_RNA) where: Base-Base interactions energy: -171.907 where: short stacking energy: -89.854 Base-Backbone interact. energy: -1.204 local terms energy: -163.130773 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -304.156407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.156407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.156407 (E_RNA) where: Base-Base interactions energy: -164.329 where: short stacking energy: -74.835 Base-Backbone interact. energy: -1.028 local terms energy: -138.799023 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -0.962 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: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -943.856808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.856808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.856808 (E_RNA) where: Base-Base interactions energy: -662.220 where: short stacking energy: -253.069 Base-Backbone interact. energy: -0.347 local terms energy: -281.290447 where: bonds (distance) C4'-P energy: -46.469 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -45.177 tors. eta vs tors. theta energy: -76.835 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -896.100770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.100770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.100770 (E_RNA) where: Base-Base interactions energy: -618.268 where: short stacking energy: -254.362 Base-Backbone interact. energy: -1.246 local terms energy: -276.586505 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -44.603 tors. eta vs tors. theta energy: -80.926 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: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -895.557270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.557270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.557270 (E_RNA) where: Base-Base interactions energy: -611.104 where: short stacking energy: -252.698 Base-Backbone interact. energy: -0.228 local terms energy: -284.224985 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -61.191 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -80.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -798.899702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.899702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.899702 (E_RNA) where: Base-Base interactions energy: -529.680 where: short stacking energy: -231.224 Base-Backbone interact. energy: -0.034 local terms energy: -269.185517 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -55.583 flat angles C4'-P-C4' energy: -55.522 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -76.922 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: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -772.198330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.198330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.198330 (E_RNA) where: Base-Base interactions energy: -530.157 where: short stacking energy: -223.797 Base-Backbone interact. energy: -1.810 local terms energy: -240.231906 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -64.629 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: 412 Temperature: 1.150000 Total energy: -670.083449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.083449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.083449 (E_RNA) where: Base-Base interactions energy: -446.292 where: short stacking energy: -183.140 Base-Backbone interact. energy: -3.269 local terms energy: -220.522256 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.456 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: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -579.822681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.822681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.822681 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.595 local terms energy: -202.717249 where: bonds (distance) C4'-P energy: -47.516 bonds (distance) P-C4' energy: -51.480 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -32.099 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: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -514.477372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.477372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.477372 (E_RNA) where: Base-Base interactions energy: -338.846 where: short stacking energy: -155.611 Base-Backbone interact. energy: -1.445 local terms energy: -174.186748 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -342.138102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.138102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.138102 (E_RNA) where: Base-Base interactions energy: -173.897 where: short stacking energy: -87.667 Base-Backbone interact. energy: -1.200 local terms energy: -167.042025 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -4.155 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: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -296.475395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.475395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.475395 (E_RNA) where: Base-Base interactions energy: -142.868 where: short stacking energy: -85.065 Base-Backbone interact. energy: 0.171 local terms energy: -153.778837 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -950.614954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.614954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.614954 (E_RNA) where: Base-Base interactions energy: -664.220 where: short stacking energy: -270.631 Base-Backbone interact. energy: -1.405 local terms energy: -284.990254 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -77.630 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: 413 Temperature: 0.950000 Total energy: -910.065239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.065239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.065239 (E_RNA) where: Base-Base interactions energy: -624.407 where: short stacking energy: -265.075 Base-Backbone interact. energy: -0.917 local terms energy: -284.741240 where: bonds (distance) C4'-P energy: -50.134 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -58.053 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -85.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -894.371045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.371045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.371045 (E_RNA) where: Base-Base interactions energy: -615.183 where: short stacking energy: -263.009 Base-Backbone interact. energy: 0.256 local terms energy: -279.443503 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -82.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -810.832869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.832869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.832869 (E_RNA) where: Base-Base interactions energy: -553.383 where: short stacking energy: -236.840 Base-Backbone interact. energy: -1.000 local terms energy: -256.450063 where: bonds (distance) C4'-P energy: -48.837 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -59.652 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -71.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -759.877073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.877073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.877073 (E_RNA) where: Base-Base interactions energy: -512.831 where: short stacking energy: -224.134 Base-Backbone interact. energy: 0.197 local terms energy: -247.242950 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -70.887 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: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -698.982810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.982810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.982810 (E_RNA) where: Base-Base interactions energy: -496.154 where: short stacking energy: -206.509 Base-Backbone interact. energy: -0.621 local terms energy: -202.207132 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -47.253 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: 413 Temperature: 1.200000 Total energy: -546.578726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.578726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.578726 (E_RNA) where: Base-Base interactions energy: -354.741 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.339 local terms energy: -191.498787 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -559.951438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.951438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.951438 (E_RNA) where: Base-Base interactions energy: -349.710 where: short stacking energy: -162.423 Base-Backbone interact. energy: 0.366 local terms energy: -210.607462 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -316.059438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.059438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.059438 (E_RNA) where: Base-Base interactions energy: -152.353 where: short stacking energy: -88.999 Base-Backbone interact. energy: -1.780 local terms energy: -161.926891 where: bonds (distance) C4'-P energy: -49.667 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -30.917 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -311.022008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.022008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.022008 (E_RNA) where: Base-Base interactions energy: -180.544 where: short stacking energy: -86.798 Base-Backbone interact. energy: 2.795 local terms energy: -133.272554 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: 9.626 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -949.499177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.499177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.499177 (E_RNA) where: Base-Base interactions energy: -660.525 where: short stacking energy: -263.813 Base-Backbone interact. energy: 0.450 local terms energy: -289.424348 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -58.041 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -86.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -905.257245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.257245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.257245 (E_RNA) where: Base-Base interactions energy: -623.979 where: short stacking energy: -267.997 Base-Backbone interact. energy: -0.032 local terms energy: -281.246499 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -85.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -913.456697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.456697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.456697 (E_RNA) where: Base-Base interactions energy: -630.079 where: short stacking energy: -261.611 Base-Backbone interact. energy: -0.113 local terms energy: -283.264897 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -83.020 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: 414 Temperature: 1.050000 Total energy: -829.065168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.065168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.065168 (E_RNA) where: Base-Base interactions energy: -557.741 where: short stacking energy: -255.767 Base-Backbone interact. energy: 0.491 local terms energy: -271.815604 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -83.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -790.772320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.772320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.772320 (E_RNA) where: Base-Base interactions energy: -548.107 where: short stacking energy: -215.627 Base-Backbone interact. energy: -1.382 local terms energy: -241.282994 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -46.660 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -55.598 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: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -669.581947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.581947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.581947 (E_RNA) where: Base-Base interactions energy: -434.701 where: short stacking energy: -183.491 Base-Backbone interact. energy: -1.888 local terms energy: -232.992267 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -55.792 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -49.716 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -587.214263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.214263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214263 (E_RNA) where: Base-Base interactions energy: -362.427 where: short stacking energy: -157.391 Base-Backbone interact. energy: -1.112 local terms energy: -223.675065 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -46.996 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -556.395723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.395723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.395723 (E_RNA) where: Base-Base interactions energy: -345.549 where: short stacking energy: -156.915 Base-Backbone interact. energy: 0.182 local terms energy: -211.028356 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -327.035186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.035186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.035186 (E_RNA) where: Base-Base interactions energy: -154.843 where: short stacking energy: -93.993 Base-Backbone interact. energy: 1.386 local terms energy: -173.577768 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -306.765025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.765025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.765025 (E_RNA) where: Base-Base interactions energy: -153.230 where: short stacking energy: -83.281 Base-Backbone interact. energy: -0.055 local terms energy: -153.479821 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -945.188183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.188183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.188183 (E_RNA) where: Base-Base interactions energy: -663.274 where: short stacking energy: -272.070 Base-Backbone interact. energy: -0.503 local terms energy: -281.410783 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -58.358 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -77.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -897.666097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.666097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.666097 (E_RNA) where: Base-Base interactions energy: -625.233 where: short stacking energy: -256.390 Base-Backbone interact. energy: -0.627 local terms energy: -271.806219 where: bonds (distance) C4'-P energy: -53.425 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -880.794408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.794408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.794408 (E_RNA) where: Base-Base interactions energy: -611.402 where: short stacking energy: -266.299 Base-Backbone interact. energy: -0.112 local terms energy: -269.280600 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -82.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -814.247546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.247546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.247546 (E_RNA) where: Base-Base interactions energy: -544.064 where: short stacking energy: -245.290 Base-Backbone interact. energy: -0.130 local terms energy: -270.053133 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -77.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -766.464708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.464708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.464708 (E_RNA) where: Base-Base interactions energy: -526.382 where: short stacking energy: -220.821 Base-Backbone interact. energy: -0.921 local terms energy: -239.162021 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -59.330 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -38.588 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -669.600124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.600124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.600124 (E_RNA) where: Base-Base interactions energy: -429.860 where: short stacking energy: -193.065 Base-Backbone interact. energy: -1.621 local terms energy: -238.119823 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -58.626 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: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -616.778588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.778588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.778588 (E_RNA) where: Base-Base interactions energy: -394.598 where: short stacking energy: -184.800 Base-Backbone interact. energy: -1.363 local terms energy: -220.816929 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -44.153 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: 415 Temperature: 1.250000 Total energy: -522.028266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.028266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.028266 (E_RNA) where: Base-Base interactions energy: -319.357 where: short stacking energy: -139.555 Base-Backbone interact. energy: 0.477 local terms energy: -203.148525 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -41.741 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -322.162855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.162855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.162855 (E_RNA) where: Base-Base interactions energy: -162.397 where: short stacking energy: -71.738 Base-Backbone interact. energy: -1.759 local terms energy: -158.006091 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: 7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -312.162669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.162669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.162669 (E_RNA) where: Base-Base interactions energy: -164.069 where: short stacking energy: -87.331 Base-Backbone interact. energy: -0.603 local terms energy: -147.490444 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -7.725 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: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -948.124109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.124109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.124109 (E_RNA) where: Base-Base interactions energy: -668.165 where: short stacking energy: -259.358 Base-Backbone interact. energy: 0.646 local terms energy: -280.604605 where: bonds (distance) C4'-P energy: -53.905 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -82.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -922.360039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.360039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.360039 (E_RNA) where: Base-Base interactions energy: -633.091 where: short stacking energy: -254.044 Base-Backbone interact. energy: -1.149 local terms energy: -288.119344 where: bonds (distance) C4'-P energy: -50.807 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -83.858 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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -871.506575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.506575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.506575 (E_RNA) where: Base-Base interactions energy: -600.432 where: short stacking energy: -242.903 Base-Backbone interact. energy: 4.262 local terms energy: -275.335956 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -55.334 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -77.020 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: 416 Temperature: 1.050000 Total energy: -809.805171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.805171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.805171 (E_RNA) where: Base-Base interactions energy: -538.240 where: short stacking energy: -243.138 Base-Backbone interact. energy: -0.228 local terms energy: -271.336910 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -61.021 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -76.775 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: 416 Temperature: 1.100000 Total energy: -770.105819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.105819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.105819 (E_RNA) where: Base-Base interactions energy: -532.291 where: short stacking energy: -207.628 Base-Backbone interact. energy: 0.120 local terms energy: -237.934857 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -53.999 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -56.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -652.964855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.964855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.964855 (E_RNA) where: Base-Base interactions energy: -430.801 where: short stacking energy: -195.744 Base-Backbone interact. energy: 1.220 local terms energy: -223.383616 where: bonds (distance) C4'-P energy: -51.522 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -50.183 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -566.913831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.913831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.913831 (E_RNA) where: Base-Base interactions energy: -359.739 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.249 local terms energy: -206.925415 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -502.517920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.517920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.517920 (E_RNA) where: Base-Base interactions energy: -329.615 where: short stacking energy: -151.315 Base-Backbone interact. energy: 2.682 local terms energy: -175.585637 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -32.292 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: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -332.060338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.060338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.060338 (E_RNA) where: Base-Base interactions energy: -168.715 where: short stacking energy: -96.765 Base-Backbone interact. energy: 1.840 local terms energy: -165.185077 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -322.986548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.986548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.986548 (E_RNA) where: Base-Base interactions energy: -188.712 where: short stacking energy: -101.429 Base-Backbone interact. energy: 0.566 local terms energy: -134.841016 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -953.969219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.969219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.969219 (E_RNA) where: Base-Base interactions energy: -669.645 where: short stacking energy: -272.920 Base-Backbone interact. energy: -0.518 local terms energy: -283.806402 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -48.477 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -77.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -907.696102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.696102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.696102 (E_RNA) where: Base-Base interactions energy: -628.688 where: short stacking energy: -264.775 Base-Backbone interact. energy: 1.745 local terms energy: -280.753338 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -47.813 flat angles C4'-P-C4' energy: -62.783 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -84.303 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -877.203810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.203810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.203810 (E_RNA) where: Base-Base interactions energy: -611.283 where: short stacking energy: -258.475 Base-Backbone interact. energy: -0.382 local terms energy: -265.538630 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -82.858 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: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -804.741154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.741154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.741154 (E_RNA) where: Base-Base interactions energy: -540.972 where: short stacking energy: -254.028 Base-Backbone interact. energy: -0.740 local terms energy: -263.028714 where: bonds (distance) C4'-P energy: -54.005 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -76.100 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: 417 Temperature: 1.100000 Total energy: -767.091477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.091477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.091477 (E_RNA) where: Base-Base interactions energy: -521.451 where: short stacking energy: -232.176 Base-Backbone interact. energy: 2.703 local terms energy: -248.343629 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -59.978 flat angles P-C4'-P energy: -27.961 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: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -651.458097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.458097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.458097 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -191.148 Base-Backbone interact. energy: 3.586 local terms energy: -224.390509 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -563.645224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.645224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.645224 (E_RNA) where: Base-Base interactions energy: -351.365 where: short stacking energy: -154.381 Base-Backbone interact. energy: -1.647 local terms energy: -210.633072 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -508.359132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.359132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.359132 (E_RNA) where: Base-Base interactions energy: -332.180 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.326 local terms energy: -175.853572 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -24.351 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: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -318.562910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.562910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.562910 (E_RNA) where: Base-Base interactions energy: -161.530 where: short stacking energy: -80.176 Base-Backbone interact. energy: -1.111 local terms energy: -155.922088 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -310.753849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.753849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.753849 (E_RNA) where: Base-Base interactions energy: -128.426 where: short stacking energy: -67.398 Base-Backbone interact. energy: -1.420 local terms energy: -180.907243 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -28.183 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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -947.816958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.816958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.816958 (E_RNA) where: Base-Base interactions energy: -674.823 where: short stacking energy: -272.214 Base-Backbone interact. energy: -0.440 local terms energy: -272.554660 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -52.190 flat angles P-C4'-P energy: -39.520 tors. eta vs tors. theta energy: -80.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -924.445630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.445630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.445630 (E_RNA) where: Base-Base interactions energy: -648.104 where: short stacking energy: -269.618 Base-Backbone interact. energy: -1.677 local terms energy: -274.665107 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -64.162 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -82.158 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: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -840.269646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.269646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.269646 (E_RNA) where: Base-Base interactions energy: -573.446 where: short stacking energy: -249.263 Base-Backbone interact. energy: -0.185 local terms energy: -266.638094 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -40.960 tors. eta vs tors. theta energy: -78.421 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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -852.956089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.956089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.956089 (E_RNA) where: Base-Base interactions energy: -583.416 where: short stacking energy: -240.955 Base-Backbone interact. energy: -0.262 local terms energy: -269.278580 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -54.084 flat angles C4'-P-C4' energy: -58.456 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -73.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -760.418341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.418341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.418341 (E_RNA) where: Base-Base interactions energy: -540.128 where: short stacking energy: -208.355 Base-Backbone interact. energy: 0.552 local terms energy: -220.842929 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -56.315 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: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -660.526290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.526290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.526290 (E_RNA) where: Base-Base interactions energy: -441.551 where: short stacking energy: -185.639 Base-Backbone interact. energy: -0.047 local terms energy: -218.928498 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -42.290 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: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -611.337696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.337696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.337696 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -176.647 Base-Backbone interact. energy: -0.809 local terms energy: -211.692592 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -460.939184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.939184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.939184 (E_RNA) where: Base-Base interactions energy: -261.962 where: short stacking energy: -130.370 Base-Backbone interact. energy: 0.298 local terms energy: -199.275168 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -337.932543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.932543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.932543 (E_RNA) where: Base-Base interactions energy: -181.733 where: short stacking energy: -93.014 Base-Backbone interact. energy: 0.224 local terms energy: -156.424058 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -304.865507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.865507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.865507 (E_RNA) where: Base-Base interactions energy: -156.611 where: short stacking energy: -82.117 Base-Backbone interact. energy: 3.197 local terms energy: -151.452299 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -2.683 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: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -947.080002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.080002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.080002 (E_RNA) where: Base-Base interactions energy: -656.756 where: short stacking energy: -261.670 Base-Backbone interact. energy: 1.542 local terms energy: -291.865959 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -35.451 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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -851.645243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.645243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.645243 (E_RNA) where: Base-Base interactions energy: -577.614 where: short stacking energy: -262.348 Base-Backbone interact. energy: -0.400 local terms energy: -273.630950 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -43.941 tors. eta vs tors. theta energy: -80.539 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -899.161711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.161711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.161711 (E_RNA) where: Base-Base interactions energy: -630.205 where: short stacking energy: -274.338 Base-Backbone interact. energy: -0.152 local terms energy: -268.804676 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -52.084 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -857.285926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.285926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.285926 (E_RNA) where: Base-Base interactions energy: -604.875 where: short stacking energy: -237.190 Base-Backbone interact. energy: 3.415 local terms energy: -255.825098 where: bonds (distance) C4'-P energy: -51.227 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -72.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -753.615995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.615995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.615995 (E_RNA) where: Base-Base interactions energy: -511.124 where: short stacking energy: -215.649 Base-Backbone interact. energy: -0.408 local terms energy: -242.083894 where: bonds (distance) C4'-P energy: -49.670 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -33.145 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -651.560280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.560280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.560280 (E_RNA) where: Base-Base interactions energy: -429.871 where: short stacking energy: -183.261 Base-Backbone interact. energy: -1.297 local terms energy: -220.392044 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -549.954882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.954882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.954882 (E_RNA) where: Base-Base interactions energy: -357.795 where: short stacking energy: -154.108 Base-Backbone interact. energy: 0.478 local terms energy: -192.638435 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -396.206909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.206909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.206909 (E_RNA) where: Base-Base interactions energy: -230.747 where: short stacking energy: -125.180 Base-Backbone interact. energy: 1.453 local terms energy: -166.912558 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -12.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -320.267971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.267971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.267971 (E_RNA) where: Base-Base interactions energy: -147.848 where: short stacking energy: -88.774 Base-Backbone interact. energy: 0.120 local terms energy: -172.539631 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -325.567113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.567113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.567113 (E_RNA) where: Base-Base interactions energy: -180.883 where: short stacking energy: -95.379 Base-Backbone interact. energy: 1.812 local terms energy: -146.495533 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -33.097 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: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -939.389975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.389975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.389975 (E_RNA) where: Base-Base interactions energy: -655.175 where: short stacking energy: -258.660 Base-Backbone interact. energy: -1.575 local terms energy: -282.639949 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -81.799 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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -862.486354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.486354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.486354 (E_RNA) where: Base-Base interactions energy: -585.308 where: short stacking energy: -269.482 Base-Backbone interact. energy: -0.219 local terms energy: -276.960013 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -45.047 tors. eta vs tors. theta energy: -88.214 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: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -908.268206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.268206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.268206 (E_RNA) where: Base-Base interactions energy: -627.012 where: short stacking energy: -266.936 Base-Backbone interact. energy: -1.122 local terms energy: -280.134476 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -80.277 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: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -864.470080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.470080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.470080 (E_RNA) where: Base-Base interactions energy: -588.992 where: short stacking energy: -247.220 Base-Backbone interact. energy: 4.928 local terms energy: -280.405781 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -81.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -753.800565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.800565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.800565 (E_RNA) where: Base-Base interactions energy: -518.060 where: short stacking energy: -197.700 Base-Backbone interact. energy: -2.184 local terms energy: -233.556381 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -48.281 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: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -649.127239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.127239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.127239 (E_RNA) where: Base-Base interactions energy: -437.368 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.785 local terms energy: -210.974241 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -35.412 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: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -543.413976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.413976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.413976 (E_RNA) where: Base-Base interactions energy: -338.768 where: short stacking energy: -149.287 Base-Backbone interact. energy: -3.059 local terms energy: -201.586977 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -338.746558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.746558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.746558 (E_RNA) where: Base-Base interactions energy: -181.320 where: short stacking energy: -85.634 Base-Backbone interact. energy: -0.395 local terms energy: -157.031614 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -24.109 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: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -391.090901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.090901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.090901 (E_RNA) where: Base-Base interactions energy: -219.580 where: short stacking energy: -124.471 Base-Backbone interact. energy: 0.179 local terms energy: -171.690006 where: bonds (distance) C4'-P energy: -43.407 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -12.982 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -283.055456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.055456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.055456 (E_RNA) where: Base-Base interactions energy: -157.399 where: short stacking energy: -101.155 Base-Backbone interact. energy: 2.649 local terms energy: -128.305239 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -2.267 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -938.053502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.053502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.053502 (E_RNA) where: Base-Base interactions energy: -642.931 where: short stacking energy: -242.884 Base-Backbone interact. energy: 0.317 local terms energy: -295.439930 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -47.609 tors. eta vs tors. theta energy: -76.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -947.680440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.680440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.680440 (E_RNA) where: Base-Base interactions energy: -664.383 where: short stacking energy: -270.353 Base-Backbone interact. energy: -0.837 local terms energy: -282.460223 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -39.669 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: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -881.857989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.857989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.857989 (E_RNA) where: Base-Base interactions energy: -615.022 where: short stacking energy: -261.272 Base-Backbone interact. energy: -0.585 local terms energy: -266.250741 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -88.405 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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -823.357220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.357220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.357220 (E_RNA) where: Base-Base interactions energy: -560.238 where: short stacking energy: -250.501 Base-Backbone interact. energy: -0.226 local terms energy: -262.893332 where: bonds (distance) C4'-P energy: -47.143 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -74.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -781.031161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.031161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.031161 (E_RNA) where: Base-Base interactions energy: -546.182 where: short stacking energy: -212.457 Base-Backbone interact. energy: 0.999 local terms energy: -235.847872 where: bonds (distance) C4'-P energy: -48.229 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -60.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -652.674723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.674723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.674723 (E_RNA) where: Base-Base interactions energy: -440.374 where: short stacking energy: -178.955 Base-Backbone interact. energy: -0.861 local terms energy: -211.440465 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -529.575979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.575979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.575979 (E_RNA) where: Base-Base interactions energy: -318.415 where: short stacking energy: -154.366 Base-Backbone interact. energy: 0.809 local terms energy: -211.970303 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -37.188 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: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -402.950122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.950122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.950122 (E_RNA) where: Base-Base interactions energy: -230.462 where: short stacking energy: -103.910 Base-Backbone interact. energy: 1.363 local terms energy: -173.851093 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -315.414731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.414731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.414731 (E_RNA) where: Base-Base interactions energy: -146.170 where: short stacking energy: -95.717 Base-Backbone interact. energy: 0.416 local terms energy: -169.660953 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -316.981642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.981642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.981642 (E_RNA) where: Base-Base interactions energy: -160.204 where: short stacking energy: -82.754 Base-Backbone interact. energy: 0.252 local terms energy: -157.029983 where: bonds (distance) C4'-P energy: -55.486 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -943.112935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.112935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.112935 (E_RNA) where: Base-Base interactions energy: -651.208 where: short stacking energy: -265.527 Base-Backbone interact. energy: -0.974 local terms energy: -290.930273 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -64.770 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -80.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -924.383714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.383714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.383714 (E_RNA) where: Base-Base interactions energy: -650.756 where: short stacking energy: -270.486 Base-Backbone interact. energy: 0.644 local terms energy: -274.272011 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -58.675 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -79.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -891.757910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.757910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.757910 (E_RNA) where: Base-Base interactions energy: -604.444 where: short stacking energy: -266.892 Base-Backbone interact. energy: -0.454 local terms energy: -286.860031 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -45.723 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -86.311 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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -826.687134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.687134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.687134 (E_RNA) where: Base-Base interactions energy: -567.846 where: short stacking energy: -240.812 Base-Backbone interact. energy: -0.932 local terms energy: -257.908967 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -66.474 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: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -755.770506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.770506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.770506 (E_RNA) where: Base-Base interactions energy: -516.323 where: short stacking energy: -214.845 Base-Backbone interact. energy: 1.866 local terms energy: -241.313890 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -55.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -632.816974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.816974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.816974 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -184.316 Base-Backbone interact. energy: -1.503 local terms energy: -208.139096 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -32.646 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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -518.899531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.899531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.899531 (E_RNA) where: Base-Base interactions energy: -325.089 where: short stacking energy: -142.553 Base-Backbone interact. energy: -1.398 local terms energy: -192.412266 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -403.267304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.267304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.267304 (E_RNA) where: Base-Base interactions energy: -235.548 where: short stacking energy: -104.152 Base-Backbone interact. energy: -1.198 local terms energy: -166.521396 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -8.953 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: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -329.857191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.857191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.857191 (E_RNA) where: Base-Base interactions energy: -173.618 where: short stacking energy: -92.350 Base-Backbone interact. energy: -1.176 local terms energy: -155.063001 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -15.798 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: 10, replica: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -252.770917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.770917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.770917 (E_RNA) where: Base-Base interactions energy: -113.052 where: short stacking energy: -57.740 Base-Backbone interact. energy: 2.454 local terms energy: -142.172171 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -52.140 flat angles C4'-P-C4' energy: -48.234 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: 9.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -960.962123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.962123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.962123 (E_RNA) where: Base-Base interactions energy: -676.693 where: short stacking energy: -281.072 Base-Backbone interact. energy: -1.571 local terms energy: -282.698113 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -66.377 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -80.688 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: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -901.276947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.276947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.276947 (E_RNA) where: Base-Base interactions energy: -606.442 where: short stacking energy: -280.790 Base-Backbone interact. energy: -0.218 local terms energy: -294.617211 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -91.893 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: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -919.030690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.030690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.030690 (E_RNA) where: Base-Base interactions energy: -635.455 where: short stacking energy: -253.128 Base-Backbone interact. energy: 0.112 local terms energy: -283.687053 where: bonds (distance) C4'-P energy: -50.690 bonds (distance) P-C4' energy: -47.398 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -84.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -821.077090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.077090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.077090 (E_RNA) where: Base-Base interactions energy: -565.496 where: short stacking energy: -240.405 Base-Backbone interact. energy: 0.844 local terms energy: -256.424380 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -72.619 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: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -765.622112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.622112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.622112 (E_RNA) where: Base-Base interactions energy: -537.460 where: short stacking energy: -220.650 Base-Backbone interact. energy: -1.137 local terms energy: -227.025142 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -58.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -633.132931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.132931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.132931 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -200.684 Base-Backbone interact. energy: -1.037 local terms energy: -220.865502 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -32.699 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: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -542.083936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.083936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.083936 (E_RNA) where: Base-Base interactions energy: -349.409 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.168 local terms energy: -192.506867 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -413.577333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.577333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.577333 (E_RNA) where: Base-Base interactions energy: -234.273 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.793 local terms energy: -178.510988 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -353.511276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.511276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.511276 (E_RNA) where: Base-Base interactions energy: -199.165 where: short stacking energy: -105.740 Base-Backbone interact. energy: 0.564 local terms energy: -154.910149 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -9.116 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -229.827030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.827030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.827030 (E_RNA) where: Base-Base interactions energy: -71.834 where: short stacking energy: -55.981 Base-Backbone interact. energy: -1.412 local terms energy: -156.581125 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: 12.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -968.078217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.078217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.078217 (E_RNA) where: Base-Base interactions energy: -684.221 where: short stacking energy: -276.788 Base-Backbone interact. energy: -1.816 local terms energy: -282.041818 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -56.011 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -79.034 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: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -913.855585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.855585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.855585 (E_RNA) where: Base-Base interactions energy: -628.880 where: short stacking energy: -289.291 Base-Backbone interact. energy: -0.448 local terms energy: -284.527672 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -94.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -901.963068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.963068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.963068 (E_RNA) where: Base-Base interactions energy: -634.699 where: short stacking energy: -253.053 Base-Backbone interact. energy: -0.348 local terms energy: -266.916122 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -77.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -801.973620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.973620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.973620 (E_RNA) where: Base-Base interactions energy: -541.938 where: short stacking energy: -237.795 Base-Backbone interact. energy: -0.131 local terms energy: -259.904072 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -53.300 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -81.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -757.507412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.507412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.507412 (E_RNA) where: Base-Base interactions energy: -534.005 where: short stacking energy: -206.671 Base-Backbone interact. energy: -1.479 local terms energy: -222.023565 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -658.216371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.216371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.216371 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -196.230 Base-Backbone interact. energy: -0.633 local terms energy: -234.855801 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -54.260 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -517.428820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.428820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.428820 (E_RNA) where: Base-Base interactions energy: -331.063 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.964 local terms energy: -185.401919 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -381.748629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.748629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.748629 (E_RNA) where: Base-Base interactions energy: -203.631 where: short stacking energy: -86.079 Base-Backbone interact. energy: -1.316 local terms energy: -176.801942 where: bonds (distance) C4'-P energy: -53.087 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -12.158 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -401.880966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.880966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.880966 (E_RNA) where: Base-Base interactions energy: -212.632 where: short stacking energy: -114.950 Base-Backbone interact. energy: -1.001 local terms energy: -188.248160 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -312.119078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.119078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.119078 (E_RNA) where: Base-Base interactions energy: -154.458 where: short stacking energy: -90.746 Base-Backbone interact. energy: -0.478 local terms energy: -157.182525 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -947.450101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.450101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.450101 (E_RNA) where: Base-Base interactions energy: -662.178 where: short stacking energy: -276.830 Base-Backbone interact. energy: -0.062 local terms energy: -285.209459 where: bonds (distance) C4'-P energy: -52.360 bonds (distance) P-C4' energy: -62.930 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -75.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -928.167715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.167715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.167715 (E_RNA) where: Base-Base interactions energy: -654.833 where: short stacking energy: -262.090 Base-Backbone interact. energy: -0.918 local terms energy: -272.417103 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -76.425 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: 425 Temperature: 1.000000 Total energy: -877.339049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.339049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.339049 (E_RNA) where: Base-Base interactions energy: -607.988 where: short stacking energy: -275.217 Base-Backbone interact. energy: -0.030 local terms energy: -269.321180 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -89.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -810.537490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.537490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.537490 (E_RNA) where: Base-Base interactions energy: -552.670 where: short stacking energy: -230.769 Base-Backbone interact. energy: -1.738 local terms energy: -256.129310 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -81.000 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -744.152708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.152708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.152708 (E_RNA) where: Base-Base interactions energy: -514.965 where: short stacking energy: -200.615 Base-Backbone interact. energy: 1.399 local terms energy: -230.586945 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -54.465 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -572.499959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.499959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.499959 (E_RNA) where: Base-Base interactions energy: -359.314 where: short stacking energy: -151.463 Base-Backbone interact. energy: -2.066 local terms energy: -211.119698 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -628.439626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.439626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.439626 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -188.348 Base-Backbone interact. energy: -0.592 local terms energy: -208.423302 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -53.768 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -412.317482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.317482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.317482 (E_RNA) where: Base-Base interactions energy: -232.491 where: short stacking energy: -134.101 Base-Backbone interact. energy: -1.384 local terms energy: -178.442484 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -54.009 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -326.976093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.976093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.976093 (E_RNA) where: Base-Base interactions energy: -171.802 where: short stacking energy: -82.051 Base-Backbone interact. energy: -1.180 local terms energy: -153.994554 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -308.732834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.732834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.732834 (E_RNA) where: Base-Base interactions energy: -150.381 where: short stacking energy: -81.684 Base-Backbone interact. energy: -0.830 local terms energy: -157.521766 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: 0.315 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -943.771576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.771576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.771576 (E_RNA) where: Base-Base interactions energy: -678.872 where: short stacking energy: -275.029 Base-Backbone interact. energy: -0.626 local terms energy: -264.273339 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -79.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -945.864626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.864626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.864626 (E_RNA) where: Base-Base interactions energy: -669.979 where: short stacking energy: -268.656 Base-Backbone interact. energy: -1.886 local terms energy: -274.000385 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -75.913 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -893.449256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.449256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.449256 (E_RNA) where: Base-Base interactions energy: -593.823 where: short stacking energy: -268.097 Base-Backbone interact. energy: -0.020 local terms energy: -299.606805 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -91.819 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: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -833.815246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.815246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.815246 (E_RNA) where: Base-Base interactions energy: -570.599 where: short stacking energy: -242.353 Base-Backbone interact. energy: -0.137 local terms energy: -263.079352 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -80.258 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: 426 Temperature: 1.100000 Total energy: -763.265067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.265067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.265067 (E_RNA) where: Base-Base interactions energy: -536.032 where: short stacking energy: -217.653 Base-Backbone interact. energy: 1.342 local terms energy: -228.574747 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -555.802789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.802789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.802789 (E_RNA) where: Base-Base interactions energy: -329.346 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.200 local terms energy: -226.257445 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -37.700 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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -637.901254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.901254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.901254 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -185.760 Base-Backbone interact. energy: -1.602 local terms energy: -221.371365 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -49.815 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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -375.943523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.943523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.943523 (E_RNA) where: Base-Base interactions energy: -215.589 where: short stacking energy: -106.836 Base-Backbone interact. energy: -0.845 local terms energy: -159.509061 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -50.051 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -1.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -332.394045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.394045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.394045 (E_RNA) where: Base-Base interactions energy: -159.037 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.178 local terms energy: -173.179174 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -302.838637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.838637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.838637 (E_RNA) where: Base-Base interactions energy: -153.178 where: short stacking energy: -88.948 Base-Backbone interact. energy: -0.841 local terms energy: -148.818930 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -12.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -934.910672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.910672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.910672 (E_RNA) where: Base-Base interactions energy: -658.526 where: short stacking energy: -268.183 Base-Backbone interact. energy: -1.603 local terms energy: -274.781541 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -82.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -934.668096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.668096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.668096 (E_RNA) where: Base-Base interactions energy: -672.144 where: short stacking energy: -271.033 Base-Backbone interact. energy: -0.386 local terms energy: -262.137235 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -64.290 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -75.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -870.166280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.166280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.166280 (E_RNA) where: Base-Base interactions energy: -580.910 where: short stacking energy: -255.294 Base-Backbone interact. energy: -0.017 local terms energy: -289.239169 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -90.025 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: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -834.366200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.366200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.366200 (E_RNA) where: Base-Base interactions energy: -590.783 where: short stacking energy: -239.619 Base-Backbone interact. energy: -0.564 local terms energy: -243.019825 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -27.945 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: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -774.618579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.618579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.618579 (E_RNA) where: Base-Base interactions energy: -542.379 where: short stacking energy: -208.384 Base-Backbone interact. energy: -1.442 local terms energy: -230.797109 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -653.998769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.998769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.998769 (E_RNA) where: Base-Base interactions energy: -447.095 where: short stacking energy: -190.443 Base-Backbone interact. energy: 0.144 local terms energy: -207.047121 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -517.300577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.300577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.300577 (E_RNA) where: Base-Base interactions energy: -316.049 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.687 local terms energy: -200.564845 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -354.920437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.920437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.920437 (E_RNA) where: Base-Base interactions energy: -195.516 where: short stacking energy: -97.269 Base-Backbone interact. energy: -1.939 local terms energy: -157.465673 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -5.541 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: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -327.263081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.263081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.263081 (E_RNA) where: Base-Base interactions energy: -160.998 where: short stacking energy: -93.875 Base-Backbone interact. energy: 0.762 local terms energy: -167.026741 where: bonds (distance) C4'-P energy: -52.309 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -303.086704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.086704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.086704 (E_RNA) where: Base-Base interactions energy: -149.565 where: short stacking energy: -77.495 Base-Backbone interact. energy: -0.896 local terms energy: -152.625818 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -947.275887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.275887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.275887 (E_RNA) where: Base-Base interactions energy: -664.456 where: short stacking energy: -274.938 Base-Backbone interact. energy: -2.073 local terms energy: -280.746427 where: bonds (distance) C4'-P energy: -53.216 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -83.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -938.549852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.549852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.549852 (E_RNA) where: Base-Base interactions energy: -668.471 where: short stacking energy: -267.037 Base-Backbone interact. energy: -0.998 local terms energy: -269.080126 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -59.228 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -78.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -863.934065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.934065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.934065 (E_RNA) where: Base-Base interactions energy: -583.663 where: short stacking energy: -272.390 Base-Backbone interact. energy: -0.513 local terms energy: -279.758253 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -39.389 tors. eta vs tors. theta energy: -86.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -829.733870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.733870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.733870 (E_RNA) where: Base-Base interactions energy: -566.379 where: short stacking energy: -235.269 Base-Backbone interact. energy: 0.814 local terms energy: -264.169646 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -77.290 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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -784.251585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.251585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.251585 (E_RNA) where: Base-Base interactions energy: -537.248 where: short stacking energy: -221.227 Base-Backbone interact. energy: -0.387 local terms energy: -246.615911 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -64.326 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -649.986684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.986684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.986684 (E_RNA) where: Base-Base interactions energy: -423.536 where: short stacking energy: -187.332 Base-Backbone interact. energy: 1.369 local terms energy: -227.820519 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -53.405 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -60.587 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: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -494.602185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.602185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.602185 (E_RNA) where: Base-Base interactions energy: -294.413 where: short stacking energy: -122.537 Base-Backbone interact. energy: 2.144 local terms energy: -202.333223 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -24.914 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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -404.718164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.718164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.718164 (E_RNA) where: Base-Base interactions energy: -217.235 where: short stacking energy: -99.001 Base-Backbone interact. energy: -1.067 local terms energy: -186.416072 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -318.083232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.083232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.083232 (E_RNA) where: Base-Base interactions energy: -156.987 where: short stacking energy: -85.199 Base-Backbone interact. energy: -0.720 local terms energy: -160.376344 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -271.205923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.205923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.205923 (E_RNA) where: Base-Base interactions energy: -121.210 where: short stacking energy: -92.456 Base-Backbone interact. energy: 0.627 local terms energy: -150.622952 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -957.946322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.946322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.946322 (E_RNA) where: Base-Base interactions energy: -670.150 where: short stacking energy: -265.477 Base-Backbone interact. energy: -0.575 local terms energy: -287.221088 where: bonds (distance) C4'-P energy: -54.909 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -80.353 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: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -933.421767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.421767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.421767 (E_RNA) where: Base-Base interactions energy: -651.625 where: short stacking energy: -267.532 Base-Backbone interact. energy: -0.504 local terms energy: -281.292839 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -77.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -871.154804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.154804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.154804 (E_RNA) where: Base-Base interactions energy: -591.548 where: short stacking energy: -255.217 Base-Backbone interact. energy: 0.394 local terms energy: -280.000466 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -83.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -823.997239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.997239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.997239 (E_RNA) where: Base-Base interactions energy: -561.898 where: short stacking energy: -253.339 Base-Backbone interact. energy: 0.119 local terms energy: -262.218545 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -84.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -788.859182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.859182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.859182 (E_RNA) where: Base-Base interactions energy: -544.555 where: short stacking energy: -219.335 Base-Backbone interact. energy: 0.540 local terms energy: -244.844960 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -646.851293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.851293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.851293 (E_RNA) where: Base-Base interactions energy: -424.495 where: short stacking energy: -182.207 Base-Backbone interact. energy: -1.403 local terms energy: -220.953211 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -40.490 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: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -538.920004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.920004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.920004 (E_RNA) where: Base-Base interactions energy: -345.909 where: short stacking energy: -147.992 Base-Backbone interact. energy: 0.099 local terms energy: -193.110535 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -383.032349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.032349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.032349 (E_RNA) where: Base-Base interactions energy: -221.359 where: short stacking energy: -104.594 Base-Backbone interact. energy: -0.385 local terms energy: -161.288784 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -7.084 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: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -374.807648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.807648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.807648 (E_RNA) where: Base-Base interactions energy: -192.383 where: short stacking energy: -112.849 Base-Backbone interact. energy: -0.346 local terms energy: -182.079014 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -26.582 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -289.168664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.168664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.168664 (E_RNA) where: Base-Base interactions energy: -148.341 where: short stacking energy: -96.891 Base-Backbone interact. energy: 3.291 local terms energy: -144.118638 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -954.236267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.236267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.236267 (E_RNA) where: Base-Base interactions energy: -692.731 where: short stacking energy: -273.764 Base-Backbone interact. energy: -2.274 local terms energy: -259.230598 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -86.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -938.920459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.920459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.920459 (E_RNA) where: Base-Base interactions energy: -651.162 where: short stacking energy: -269.207 Base-Backbone interact. energy: -0.515 local terms energy: -287.243547 where: bonds (distance) C4'-P energy: -55.344 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -60.742 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -79.068 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: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -841.814569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.814569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.814569 (E_RNA) where: Base-Base interactions energy: -588.217 where: short stacking energy: -242.953 Base-Backbone interact. energy: -1.574 local terms energy: -252.023419 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -73.399 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: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -843.094187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.094187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.094187 (E_RNA) where: Base-Base interactions energy: -562.976 where: short stacking energy: -266.999 Base-Backbone interact. energy: 0.284 local terms energy: -280.401722 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -87.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -735.754214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.754214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.754214 (E_RNA) where: Base-Base interactions energy: -489.078 where: short stacking energy: -223.165 Base-Backbone interact. energy: -0.660 local terms energy: -246.015995 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -35.987 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -622.662320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.662320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.662320 (E_RNA) where: Base-Base interactions energy: -423.228 where: short stacking energy: -169.182 Base-Backbone interact. energy: -1.264 local terms energy: -198.170296 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -545.461647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.461647 (E_RNA) where: Base-Base interactions energy: -362.440 where: short stacking energy: -159.333 Base-Backbone interact. energy: 2.615 local terms energy: -185.635792 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -365.142240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.142240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.142240 (E_RNA) where: Base-Base interactions energy: -184.729 where: short stacking energy: -97.008 Base-Backbone interact. energy: 0.707 local terms energy: -181.119365 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -52.784 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -1.933 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: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -372.354422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.354422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.354422 (E_RNA) where: Base-Base interactions energy: -209.918 where: short stacking energy: -108.471 Base-Backbone interact. energy: -0.403 local terms energy: -162.033523 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -291.209500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.209500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.209500 (E_RNA) where: Base-Base interactions energy: -158.368 where: short stacking energy: -93.017 Base-Backbone interact. energy: -0.942 local terms energy: -131.900028 where: bonds (distance) C4'-P energy: -41.074 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -2.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -950.787058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.787058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.787058 (E_RNA) where: Base-Base interactions energy: -664.843 where: short stacking energy: -260.099 Base-Backbone interact. energy: -0.939 local terms energy: -285.004565 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -61.994 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -81.983 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: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -935.681973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.681973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.681973 (E_RNA) where: Base-Base interactions energy: -652.870 where: short stacking energy: -264.311 Base-Backbone interact. energy: -1.155 local terms energy: -281.657476 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -78.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -871.645006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.645006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.645006 (E_RNA) where: Base-Base interactions energy: -596.059 where: short stacking energy: -243.278 Base-Backbone interact. energy: 0.962 local terms energy: -276.547356 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -51.472 flat angles P-C4'-P energy: -41.416 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -864.574711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.574711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.574711 (E_RNA) where: Base-Base interactions energy: -569.527 where: short stacking energy: -265.749 Base-Backbone interact. energy: -0.022 local terms energy: -295.025532 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -60.658 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -84.813 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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -756.554107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.554107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.554107 (E_RNA) where: Base-Base interactions energy: -515.246 where: short stacking energy: -193.206 Base-Backbone interact. energy: 0.037 local terms energy: -241.345579 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -622.895729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.895729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.895729 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -184.883 Base-Backbone interact. energy: -1.159 local terms energy: -209.965665 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -584.539195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.539195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.539195 (E_RNA) where: Base-Base interactions energy: -377.609 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.676 local terms energy: -206.254526 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -32.512 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -380.260167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.260167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.260167 (E_RNA) where: Base-Base interactions energy: -217.165 where: short stacking energy: -97.571 Base-Backbone interact. energy: 1.472 local terms energy: -164.567791 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -313.115098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.115098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.115098 (E_RNA) where: Base-Base interactions energy: -171.226 where: short stacking energy: -86.083 Base-Backbone interact. energy: 2.285 local terms energy: -144.174440 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: 1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -338.722014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.722014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.722014 (E_RNA) where: Base-Base interactions energy: -184.307 where: short stacking energy: -89.324 Base-Backbone interact. energy: -0.384 local terms energy: -154.030507 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -5.812 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -958.731452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.731452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.731452 (E_RNA) where: Base-Base interactions energy: -670.576 where: short stacking energy: -269.783 Base-Backbone interact. energy: -0.895 local terms energy: -287.259998 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -55.506 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -75.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -934.205187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.205187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.205187 (E_RNA) where: Base-Base interactions energy: -665.080 where: short stacking energy: -258.663 Base-Backbone interact. energy: 0.545 local terms energy: -269.670549 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -78.265 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -884.900163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.900163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.900163 (E_RNA) where: Base-Base interactions energy: -620.051 where: short stacking energy: -273.537 Base-Backbone interact. energy: -0.656 local terms energy: -264.193172 where: bonds (distance) C4'-P energy: -49.183 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -88.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -842.593465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.593465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.593465 (E_RNA) where: Base-Base interactions energy: -557.762 where: short stacking energy: -236.543 Base-Backbone interact. energy: 0.315 local terms energy: -285.146171 where: bonds (distance) C4'-P energy: -59.513 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -74.072 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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -733.454477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.454477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.454477 (E_RNA) where: Base-Base interactions energy: -506.095 where: short stacking energy: -214.692 Base-Backbone interact. energy: -1.393 local terms energy: -225.966145 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -54.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -642.399810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.399810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.399810 (E_RNA) where: Base-Base interactions energy: -421.442 where: short stacking energy: -176.752 Base-Backbone interact. energy: 0.223 local terms energy: -221.180752 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -574.340191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.340191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.340191 (E_RNA) where: Base-Base interactions energy: -359.281 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.639 local terms energy: -214.420284 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -51.810 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -369.274340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.274340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.274340 (E_RNA) where: Base-Base interactions energy: -206.006 where: short stacking energy: -94.481 Base-Backbone interact. energy: 0.224 local terms energy: -163.492332 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -7.399 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -375.994629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.994629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.994629 (E_RNA) where: Base-Base interactions energy: -220.573 where: short stacking energy: -100.942 Base-Backbone interact. energy: -1.456 local terms energy: -153.965957 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -7.878 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -306.648185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.648185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.648185 (E_RNA) where: Base-Base interactions energy: -140.408 where: short stacking energy: -77.198 Base-Backbone interact. energy: -0.428 local terms energy: -165.811905 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -44.937 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -965.235290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.235290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.235290 (E_RNA) where: Base-Base interactions energy: -668.405 where: short stacking energy: -273.533 Base-Backbone interact. energy: -0.896 local terms energy: -295.934094 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -53.600 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -86.042 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: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -933.163984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.163984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.163984 (E_RNA) where: Base-Base interactions energy: -652.833 where: short stacking energy: -270.499 Base-Backbone interact. energy: -2.048 local terms energy: -278.283541 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -59.878 flat angles P-C4'-P energy: -44.803 tors. eta vs tors. theta energy: -80.485 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -882.903271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.903271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.903271 (E_RNA) where: Base-Base interactions energy: -616.639 where: short stacking energy: -269.625 Base-Backbone interact. energy: -0.473 local terms energy: -265.790941 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -82.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -839.383053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.383053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.383053 (E_RNA) where: Base-Base interactions energy: -558.911 where: short stacking energy: -241.835 Base-Backbone interact. energy: -0.550 local terms energy: -279.922341 where: bonds (distance) C4'-P energy: -58.379 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -79.903 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: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -735.314282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.314282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.314282 (E_RNA) where: Base-Base interactions energy: -495.435 where: short stacking energy: -209.839 Base-Backbone interact. energy: 1.650 local terms energy: -241.529174 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -54.652 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: 433 Temperature: 1.150000 Total energy: -629.284548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.284548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.284548 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -180.633 Base-Backbone interact. energy: -0.827 local terms energy: -202.773459 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -549.487490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.487490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.487490 (E_RNA) where: Base-Base interactions energy: -349.227 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.954 local terms energy: -199.306929 where: bonds (distance) C4'-P energy: -45.792 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -35.597 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: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -453.554749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.554749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.554749 (E_RNA) where: Base-Base interactions energy: -246.725 where: short stacking energy: -117.581 Base-Backbone interact. energy: 0.870 local terms energy: -207.699659 where: bonds (distance) C4'-P energy: -58.508 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -339.325921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.325921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.325921 (E_RNA) where: Base-Base interactions energy: -168.931 where: short stacking energy: -83.703 Base-Backbone interact. energy: -0.086 local terms energy: -170.309079 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -299.739986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.739986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.739986 (E_RNA) where: Base-Base interactions energy: -149.528 where: short stacking energy: -82.975 Base-Backbone interact. energy: 1.182 local terms energy: -151.393734 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -940.221326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.221326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.221326 (E_RNA) where: Base-Base interactions energy: -651.904 where: short stacking energy: -278.070 Base-Backbone interact. energy: -0.754 local terms energy: -287.563143 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -63.201 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -77.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -962.295940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.295940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.295940 (E_RNA) where: Base-Base interactions energy: -686.517 where: short stacking energy: -269.561 Base-Backbone interact. energy: -0.197 local terms energy: -275.582746 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -56.514 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -81.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -878.773724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.773724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.773724 (E_RNA) where: Base-Base interactions energy: -595.919 where: short stacking energy: -263.692 Base-Backbone interact. energy: -0.820 local terms energy: -282.034653 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -52.368 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -85.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -867.630511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.630511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.630511 (E_RNA) where: Base-Base interactions energy: -609.957 where: short stacking energy: -251.382 Base-Backbone interact. energy: 0.158 local terms energy: -257.831641 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -81.779 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: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -725.069515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.069515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.069515 (E_RNA) where: Base-Base interactions energy: -482.413 where: short stacking energy: -193.081 Base-Backbone interact. energy: -0.954 local terms energy: -241.702786 where: bonds (distance) C4'-P energy: -52.028 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -53.896 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: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -644.061752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.061752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.061752 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -184.079 Base-Backbone interact. energy: -1.668 local terms energy: -209.849428 where: bonds (distance) C4'-P energy: -48.271 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -45.857 flat angles P-C4'-P energy: -26.572 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: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -547.532598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.532598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.532598 (E_RNA) where: Base-Base interactions energy: -351.898 where: short stacking energy: -151.000 Base-Backbone interact. energy: -1.867 local terms energy: -193.767121 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -401.517846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.517846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.517846 (E_RNA) where: Base-Base interactions energy: -222.810 where: short stacking energy: -97.603 Base-Backbone interact. energy: -0.781 local terms energy: -177.927110 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -320.361001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.361001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.361001 (E_RNA) where: Base-Base interactions energy: -175.163 where: short stacking energy: -82.494 Base-Backbone interact. energy: -1.423 local terms energy: -143.774261 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: 4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -332.313632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.313632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.313632 (E_RNA) where: Base-Base interactions energy: -172.448 where: short stacking energy: -94.150 Base-Backbone interact. energy: -0.135 local terms energy: -159.730538 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -957.917438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.917438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.917438 (E_RNA) where: Base-Base interactions energy: -677.508 where: short stacking energy: -282.646 Base-Backbone interact. energy: -0.033 local terms energy: -280.376604 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -78.403 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -956.507545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.507545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.507545 (E_RNA) where: Base-Base interactions energy: -663.183 where: short stacking energy: -261.923 Base-Backbone interact. energy: -0.978 local terms energy: -292.346588 where: bonds (distance) C4'-P energy: -60.495 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -78.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -861.106425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.106425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.106425 (E_RNA) where: Base-Base interactions energy: -588.383 where: short stacking energy: -258.301 Base-Backbone interact. energy: -0.078 local terms energy: -272.645319 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -61.789 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -82.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -851.014146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.014146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.014146 (E_RNA) where: Base-Base interactions energy: -575.173 where: short stacking energy: -253.591 Base-Backbone interact. energy: -0.536 local terms energy: -275.305920 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -60.624 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -83.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -716.490244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.490244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.490244 (E_RNA) where: Base-Base interactions energy: -478.271 where: short stacking energy: -200.384 Base-Backbone interact. energy: 0.623 local terms energy: -238.842675 where: bonds (distance) C4'-P energy: -50.906 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -47.792 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: 435 Temperature: 1.150000 Total energy: -675.454098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.454098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.454098 (E_RNA) where: Base-Base interactions energy: -455.391 where: short stacking energy: -170.445 Base-Backbone interact. energy: -1.593 local terms energy: -218.469510 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -49.983 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -44.358 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: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -546.831909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.831909 (E_RNA) where: Base-Base interactions energy: -362.201 where: short stacking energy: -159.992 Base-Backbone interact. energy: -1.093 local terms energy: -183.537505 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -353.438675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.438675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.438675 (E_RNA) where: Base-Base interactions energy: -185.830 where: short stacking energy: -108.998 Base-Backbone interact. energy: -0.193 local terms energy: -167.415158 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -386.838753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.838753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.838753 (E_RNA) where: Base-Base interactions energy: -233.791 where: short stacking energy: -98.860 Base-Backbone interact. energy: -1.059 local terms energy: -151.988844 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -9.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -306.353233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.353233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.353233 (E_RNA) where: Base-Base interactions energy: -140.369 where: short stacking energy: -71.555 Base-Backbone interact. energy: -0.954 local terms energy: -165.030187 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -953.388967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.388967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.388967 (E_RNA) where: Base-Base interactions energy: -673.436 where: short stacking energy: -274.445 Base-Backbone interact. energy: -0.596 local terms energy: -279.356727 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -54.681 flat angles C4'-P-C4' energy: -62.029 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -77.649 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -938.603739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.603739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.603739 (E_RNA) where: Base-Base interactions energy: -651.547 where: short stacking energy: -259.000 Base-Backbone interact. energy: -0.706 local terms energy: -286.351570 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -75.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -865.547857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.547857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.547857 (E_RNA) where: Base-Base interactions energy: -574.591 where: short stacking energy: -261.187 Base-Backbone interact. energy: -0.317 local terms energy: -290.639102 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -83.898 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: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -827.097898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.097898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.097898 (E_RNA) where: Base-Base interactions energy: -577.188 where: short stacking energy: -236.319 Base-Backbone interact. energy: -0.993 local terms energy: -248.917167 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -76.562 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: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -709.656155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.656155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.656155 (E_RNA) where: Base-Base interactions energy: -472.107 where: short stacking energy: -194.150 Base-Backbone interact. energy: -1.464 local terms energy: -236.084859 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -58.256 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -45.965 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: 436 Temperature: 1.150000 Total energy: -666.541126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.541126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.541126 (E_RNA) where: Base-Base interactions energy: -449.771 where: short stacking energy: -195.596 Base-Backbone interact. energy: 0.555 local terms energy: -217.325273 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -51.227 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -511.428956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.428956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.428956 (E_RNA) where: Base-Base interactions energy: -317.783 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.709 local terms energy: -192.936788 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -345.735824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.735824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.735824 (E_RNA) where: Base-Base interactions energy: -185.693 where: short stacking energy: -93.217 Base-Backbone interact. energy: 0.346 local terms energy: -160.388628 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -3.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -384.804418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.804418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.804418 (E_RNA) where: Base-Base interactions energy: -231.877 where: short stacking energy: -94.926 Base-Backbone interact. energy: 3.439 local terms energy: -156.365842 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: 0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -322.055410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.055410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.055410 (E_RNA) where: Base-Base interactions energy: -164.725 where: short stacking energy: -81.062 Base-Backbone interact. energy: -2.057 local terms energy: -155.273325 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -4.603 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: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -951.446588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.446588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.446588 (E_RNA) where: Base-Base interactions energy: -668.435 where: short stacking energy: -270.318 Base-Backbone interact. energy: -0.317 local terms energy: -282.694694 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -58.381 flat angles C4'-P-C4' energy: -56.800 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -75.912 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -915.288976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.288976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.288976 (E_RNA) where: Base-Base interactions energy: -627.491 where: short stacking energy: -256.005 Base-Backbone interact. energy: -0.640 local terms energy: -287.158043 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -80.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -899.414474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.414474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.414474 (E_RNA) where: Base-Base interactions energy: -613.279 where: short stacking energy: -270.488 Base-Backbone interact. energy: 0.702 local terms energy: -286.837796 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -53.707 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -90.592 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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -855.776375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.776375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.776375 (E_RNA) where: Base-Base interactions energy: -585.506 where: short stacking energy: -232.680 Base-Backbone interact. energy: 0.189 local terms energy: -270.459211 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -78.471 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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -717.331880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.331880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.331880 (E_RNA) where: Base-Base interactions energy: -492.393 where: short stacking energy: -192.751 Base-Backbone interact. energy: -1.440 local terms energy: -223.499105 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -53.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -648.859767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.859767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.859767 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -186.433 Base-Backbone interact. energy: -0.251 local terms energy: -213.054578 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -467.593825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.593825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.593825 (E_RNA) where: Base-Base interactions energy: -283.260 where: short stacking energy: -136.092 Base-Backbone interact. energy: -1.845 local terms energy: -182.488619 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -439.479966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.479966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.479966 (E_RNA) where: Base-Base interactions energy: -255.171 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.575 local terms energy: -183.733724 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -313.121682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.121682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.121682 (E_RNA) where: Base-Base interactions energy: -136.778 where: short stacking energy: -76.643 Base-Backbone interact. energy: 0.280 local terms energy: -176.623093 where: bonds (distance) C4'-P energy: -53.759 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -13.005 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -311.026875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.026875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.026875 (E_RNA) where: Base-Base interactions energy: -143.437 where: short stacking energy: -80.648 Base-Backbone interact. energy: -0.930 local terms energy: -166.660350 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: 6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -938.358296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.358296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.358296 (E_RNA) where: Base-Base interactions energy: -664.217 where: short stacking energy: -269.422 Base-Backbone interact. energy: -0.091 local terms energy: -274.050431 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -37.013 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: 438 Temperature: 0.950000 Total energy: -924.646433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.646433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.646433 (E_RNA) where: Base-Base interactions energy: -642.320 where: short stacking energy: -272.651 Base-Backbone interact. energy: -1.733 local terms energy: -280.593662 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -78.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -883.854117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.854117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.854117 (E_RNA) where: Base-Base interactions energy: -608.761 where: short stacking energy: -276.232 Base-Backbone interact. energy: -0.081 local terms energy: -275.012160 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -52.394 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -91.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -855.919126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.919126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.919126 (E_RNA) where: Base-Base interactions energy: -580.644 where: short stacking energy: -248.355 Base-Backbone interact. energy: -1.137 local terms energy: -274.138196 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -84.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -721.344052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.344052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.344052 (E_RNA) where: Base-Base interactions energy: -504.606 where: short stacking energy: -186.231 Base-Backbone interact. energy: 5.233 local terms energy: -221.970801 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -45.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -686.297289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.297289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.297289 (E_RNA) where: Base-Base interactions energy: -461.579 where: short stacking energy: -208.720 Base-Backbone interact. energy: 0.314 local terms energy: -225.032802 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -61.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -448.999581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.999581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.999581 (E_RNA) where: Base-Base interactions energy: -256.169 where: short stacking energy: -124.992 Base-Backbone interact. energy: -0.557 local terms energy: -192.273361 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -425.135195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.135195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.135195 (E_RNA) where: Base-Base interactions energy: -244.103 where: short stacking energy: -113.631 Base-Backbone interact. energy: 0.266 local terms energy: -181.298893 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -10.047 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: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -330.516929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.516929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.516929 (E_RNA) where: Base-Base interactions energy: -163.204 where: short stacking energy: -106.486 Base-Backbone interact. energy: -3.543 local terms energy: -163.769194 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -350.814862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.814862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.814862 (E_RNA) where: Base-Base interactions energy: -186.636 where: short stacking energy: -98.820 Base-Backbone interact. energy: 0.815 local terms energy: -164.993352 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -16.176 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: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -943.049811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.049811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.049811 (E_RNA) where: Base-Base interactions energy: -671.318 where: short stacking energy: -271.655 Base-Backbone interact. energy: -0.896 local terms energy: -270.835617 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -76.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -930.112398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.112398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.112398 (E_RNA) where: Base-Base interactions energy: -656.246 where: short stacking energy: -261.963 Base-Backbone interact. energy: -1.009 local terms energy: -272.857859 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -61.000 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -78.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -889.274875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.274875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.274875 (E_RNA) where: Base-Base interactions energy: -598.882 where: short stacking energy: -289.339 Base-Backbone interact. energy: -0.034 local terms energy: -290.358763 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -35.290 tors. eta vs tors. theta energy: -94.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -860.933309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.933309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.933309 (E_RNA) where: Base-Base interactions energy: -594.757 where: short stacking energy: -259.106 Base-Backbone interact. energy: -0.282 local terms energy: -265.894249 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -78.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -737.107612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.107612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.107612 (E_RNA) where: Base-Base interactions energy: -501.138 where: short stacking energy: -206.973 Base-Backbone interact. energy: -1.499 local terms energy: -234.470119 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -56.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -659.629004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.629004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.629004 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -181.276 Base-Backbone interact. energy: -0.372 local terms energy: -231.216417 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -431.178493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.178493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.178493 (E_RNA) where: Base-Base interactions energy: -243.226 where: short stacking energy: -127.683 Base-Backbone interact. energy: -0.512 local terms energy: -187.440228 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -417.594179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.594179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.594179 (E_RNA) where: Base-Base interactions energy: -229.209 where: short stacking energy: -104.013 Base-Backbone interact. energy: -1.579 local terms energy: -186.805770 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -63.823 flat angles C4'-P-C4' energy: -48.571 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -1.017 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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -322.078239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.078239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.078239 (E_RNA) where: Base-Base interactions energy: -167.751 where: short stacking energy: -89.583 Base-Backbone interact. energy: -0.510 local terms energy: -153.817238 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -21.900 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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -345.361476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.361476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.361476 (E_RNA) where: Base-Base interactions energy: -194.888 where: short stacking energy: -95.975 Base-Backbone interact. energy: -2.097 local terms energy: -148.375984 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -11.310 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: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -928.305426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.305426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.305426 (E_RNA) where: Base-Base interactions energy: -643.093 where: short stacking energy: -254.953 Base-Backbone interact. energy: -0.648 local terms energy: -284.564033 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -84.916 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -931.397934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.397934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.397934 (E_RNA) where: Base-Base interactions energy: -662.721 where: short stacking energy: -257.328 Base-Backbone interact. energy: -0.985 local terms energy: -267.691763 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -61.470 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -74.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -868.683094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.683094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.683094 (E_RNA) where: Base-Base interactions energy: -583.571 where: short stacking energy: -249.102 Base-Backbone interact. energy: -0.138 local terms energy: -284.973765 where: bonds (distance) C4'-P energy: -55.284 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -80.181 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: 440 Temperature: 1.050000 Total energy: -844.261715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.261715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.261715 (E_RNA) where: Base-Base interactions energy: -582.018 where: short stacking energy: -259.424 Base-Backbone interact. energy: -0.097 local terms energy: -262.146757 where: bonds (distance) C4'-P energy: -47.303 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -80.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -720.117438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.117438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.117438 (E_RNA) where: Base-Base interactions energy: -492.506 where: short stacking energy: -202.898 Base-Backbone interact. energy: -0.822 local terms energy: -226.789792 where: bonds (distance) C4'-P energy: -51.464 bonds (distance) P-C4' energy: -52.965 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -28.524 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: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -639.735323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.735323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.735323 (E_RNA) where: Base-Base interactions energy: -420.796 where: short stacking energy: -179.774 Base-Backbone interact. energy: -1.058 local terms energy: -217.882014 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -34.621 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -474.755788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.755788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.755788 (E_RNA) where: Base-Base interactions energy: -287.739 where: short stacking energy: -131.285 Base-Backbone interact. energy: 3.862 local terms energy: -190.879190 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -433.134295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.134295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.134295 (E_RNA) where: Base-Base interactions energy: -242.594 where: short stacking energy: -118.376 Base-Backbone interact. energy: 0.915 local terms energy: -191.455693 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -15.918 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: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -344.846781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.846781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.846781 (E_RNA) where: Base-Base interactions energy: -173.134 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.061 local terms energy: -171.651501 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -299.750618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.750618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.750618 (E_RNA) where: Base-Base interactions energy: -153.703 where: short stacking energy: -83.973 Base-Backbone interact. energy: 1.204 local terms energy: -147.252285 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -964.259188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.259188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.259188 (E_RNA) where: Base-Base interactions energy: -659.658 where: short stacking energy: -281.006 Base-Backbone interact. energy: -2.020 local terms energy: -302.581209 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -65.368 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -82.972 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -922.123712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.123712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.123712 (E_RNA) where: Base-Base interactions energy: -657.056 where: short stacking energy: -266.261 Base-Backbone interact. energy: -0.417 local terms energy: -264.651388 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -81.448 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -891.127059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.127059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.127059 (E_RNA) where: Base-Base interactions energy: -604.228 where: short stacking energy: -272.965 Base-Backbone interact. energy: -0.403 local terms energy: -286.495767 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -89.150 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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -861.721310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.721310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.721310 (E_RNA) where: Base-Base interactions energy: -575.019 where: short stacking energy: -241.992 Base-Backbone interact. energy: -0.246 local terms energy: -286.455715 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -59.092 flat angles P-C4'-P energy: -37.275 tors. eta vs tors. theta energy: -82.704 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: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -718.320121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.320121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.320121 (E_RNA) where: Base-Base interactions energy: -490.379 where: short stacking energy: -204.997 Base-Backbone interact. energy: -0.466 local terms energy: -227.474689 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -667.776913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.776913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.776913 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -198.558 Base-Backbone interact. energy: -0.253 local terms energy: -235.055821 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -461.246518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.246518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.246518 (E_RNA) where: Base-Base interactions energy: -280.663 where: short stacking energy: -127.931 Base-Backbone interact. energy: 0.079 local terms energy: -180.662281 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -461.248961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.248961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.248961 (E_RNA) where: Base-Base interactions energy: -264.865 where: short stacking energy: -127.392 Base-Backbone interact. energy: -0.297 local terms energy: -196.087093 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -334.475238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.475238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.475238 (E_RNA) where: Base-Base interactions energy: -165.162 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.748 local terms energy: -168.565272 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -292.181038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.181038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.181038 (E_RNA) where: Base-Base interactions energy: -132.155 where: short stacking energy: -81.337 Base-Backbone interact. energy: 1.434 local terms energy: -161.460725 where: bonds (distance) C4'-P energy: -53.133 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.728 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: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -946.188047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.188047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.188047 (E_RNA) where: Base-Base interactions energy: -663.398 where: short stacking energy: -274.855 Base-Backbone interact. energy: -1.293 local terms energy: -281.496897 where: bonds (distance) C4'-P energy: -51.948 bonds (distance) P-C4' energy: -51.207 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -43.959 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -915.062867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.062867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.062867 (E_RNA) where: Base-Base interactions energy: -635.715 where: short stacking energy: -260.760 Base-Backbone interact. energy: -0.462 local terms energy: -278.885968 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -54.789 flat angles C4'-P-C4' energy: -61.725 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -83.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -889.374895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.374895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.374895 (E_RNA) where: Base-Base interactions energy: -615.974 where: short stacking energy: -258.635 Base-Backbone interact. energy: -0.804 local terms energy: -272.596817 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -82.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -870.799660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.799660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.799660 (E_RNA) where: Base-Base interactions energy: -598.225 where: short stacking energy: -264.788 Base-Backbone interact. energy: -1.422 local terms energy: -271.152803 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -50.539 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -85.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -674.739325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.739325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.739325 (E_RNA) where: Base-Base interactions energy: -453.573 where: short stacking energy: -204.178 Base-Backbone interact. energy: 0.117 local terms energy: -221.282631 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -49.097 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -676.371316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.371316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.371316 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -176.573 Base-Backbone interact. energy: -1.698 local terms energy: -238.410348 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -43.253 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: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -469.219798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.219798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.219798 (E_RNA) where: Base-Base interactions energy: -265.879 where: short stacking energy: -127.063 Base-Backbone interact. energy: -0.266 local terms energy: -203.074812 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -400.856780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.856780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.856780 (E_RNA) where: Base-Base interactions energy: -236.734 where: short stacking energy: -127.663 Base-Backbone interact. energy: -2.817 local terms energy: -161.306188 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -329.916443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.916443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.916443 (E_RNA) where: Base-Base interactions energy: -156.309 where: short stacking energy: -99.076 Base-Backbone interact. energy: 0.752 local terms energy: -174.358862 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -10.421 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -319.026060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.026060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.026060 (E_RNA) where: Base-Base interactions energy: -180.150 where: short stacking energy: -111.439 Base-Backbone interact. energy: 0.172 local terms energy: -139.048118 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -931.018798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.018798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.018798 (E_RNA) where: Base-Base interactions energy: -660.502 where: short stacking energy: -269.728 Base-Backbone interact. energy: -1.092 local terms energy: -269.424813 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -60.166 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -78.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -916.916042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.916042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.916042 (E_RNA) where: Base-Base interactions energy: -656.597 where: short stacking energy: -273.104 Base-Backbone interact. energy: -0.865 local terms energy: -259.453692 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -56.148 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -74.881 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -901.841176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.841176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.841176 (E_RNA) where: Base-Base interactions energy: -617.789 where: short stacking energy: -268.140 Base-Backbone interact. energy: -0.113 local terms energy: -283.938712 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -66.519 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -87.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -826.025159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.025159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.025159 (E_RNA) where: Base-Base interactions energy: -556.781 where: short stacking energy: -239.053 Base-Backbone interact. energy: -0.794 local terms energy: -268.449719 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -75.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -701.045329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.045329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.045329 (E_RNA) where: Base-Base interactions energy: -475.421 where: short stacking energy: -207.454 Base-Backbone interact. energy: 0.028 local terms energy: -225.652670 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -681.687847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.687847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.687847 (E_RNA) where: Base-Base interactions energy: -457.072 where: short stacking energy: -202.500 Base-Backbone interact. energy: -1.054 local terms energy: -223.561737 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -26.047 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: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -473.947882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.947882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.947882 (E_RNA) where: Base-Base interactions energy: -304.700 where: short stacking energy: -134.440 Base-Backbone interact. energy: -0.351 local terms energy: -168.897380 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -16.625 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: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -446.388331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.388331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.388331 (E_RNA) where: Base-Base interactions energy: -266.518 where: short stacking energy: -125.395 Base-Backbone interact. energy: -0.916 local terms energy: -178.954283 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -40.179 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -20.597 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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -350.595690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.595690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.595690 (E_RNA) where: Base-Base interactions energy: -167.819 where: short stacking energy: -113.900 Base-Backbone interact. energy: -0.394 local terms energy: -182.382927 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -318.782985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.782985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.782985 (E_RNA) where: Base-Base interactions energy: -161.236 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.154 local terms energy: -157.392481 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -938.911369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.911369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.911369 (E_RNA) where: Base-Base interactions energy: -657.770 where: short stacking energy: -275.407 Base-Backbone interact. energy: -0.948 local terms energy: -280.193705 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -47.307 tors. eta vs tors. theta energy: -78.125 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -913.850688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.850688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.850688 (E_RNA) where: Base-Base interactions energy: -645.009 where: short stacking energy: -261.363 Base-Backbone interact. energy: -0.558 local terms energy: -268.283828 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -81.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -893.624103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.624103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.624103 (E_RNA) where: Base-Base interactions energy: -611.683 where: short stacking energy: -257.559 Base-Backbone interact. energy: -0.521 local terms energy: -281.419368 where: bonds (distance) C4'-P energy: -51.166 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -88.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -851.087144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.087144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.087144 (E_RNA) where: Base-Base interactions energy: -572.142 where: short stacking energy: -249.033 Base-Backbone interact. energy: -0.133 local terms energy: -278.812554 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -78.003 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -686.245207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.245207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.245207 (E_RNA) where: Base-Base interactions energy: -459.285 where: short stacking energy: -195.603 Base-Backbone interact. energy: 1.954 local terms energy: -228.913979 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -45.554 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: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -739.981191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.981191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.981191 (E_RNA) where: Base-Base interactions energy: -505.539 where: short stacking energy: -209.460 Base-Backbone interact. energy: 2.657 local terms energy: -237.098701 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -57.158 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: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -455.713957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.713957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.713957 (E_RNA) where: Base-Base interactions energy: -263.423 where: short stacking energy: -116.645 Base-Backbone interact. energy: 0.550 local terms energy: -192.840395 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -17.215 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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -378.949740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.949740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.949740 (E_RNA) where: Base-Base interactions energy: -217.124 where: short stacking energy: -110.931 Base-Backbone interact. energy: 2.806 local terms energy: -164.632026 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -10.071 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: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -364.834892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.834892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.834892 (E_RNA) where: Base-Base interactions energy: -195.416 where: short stacking energy: -106.013 Base-Backbone interact. energy: 1.874 local terms energy: -171.293089 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -46.693 flat angles C4'-P-C4' energy: -51.507 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -0.874 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: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -290.015162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.015162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.015162 (E_RNA) where: Base-Base interactions energy: -142.033 where: short stacking energy: -73.180 Base-Backbone interact. energy: -1.843 local terms energy: -146.138670 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: 11.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -936.851210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.851210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.851210 (E_RNA) where: Base-Base interactions energy: -650.680 where: short stacking energy: -266.231 Base-Backbone interact. energy: 0.178 local terms energy: -286.350015 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -83.246 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: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -893.354293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.354293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.354293 (E_RNA) where: Base-Base interactions energy: -615.221 where: short stacking energy: -258.967 Base-Backbone interact. energy: -0.533 local terms energy: -277.600580 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -57.498 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -76.174 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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -876.836777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.836777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.836777 (E_RNA) where: Base-Base interactions energy: -605.122 where: short stacking energy: -260.023 Base-Backbone interact. energy: -0.117 local terms energy: -271.597765 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -87.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -846.313603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.313603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.313603 (E_RNA) where: Base-Base interactions energy: -584.678 where: short stacking energy: -250.635 Base-Backbone interact. energy: 0.162 local terms energy: -261.798365 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -77.108 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: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -694.712064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.712064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.712064 (E_RNA) where: Base-Base interactions energy: -455.606 where: short stacking energy: -191.164 Base-Backbone interact. energy: 0.797 local terms energy: -239.902908 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -701.826929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.826929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.826929 (E_RNA) where: Base-Base interactions energy: -478.974 where: short stacking energy: -183.526 Base-Backbone interact. energy: -2.857 local terms energy: -219.995058 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -469.065049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.065049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.065049 (E_RNA) where: Base-Base interactions energy: -291.317 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.891 local terms energy: -176.857772 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -21.796 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: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -368.137535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.137535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.137535 (E_RNA) where: Base-Base interactions energy: -209.015 where: short stacking energy: -108.707 Base-Backbone interact. energy: -1.188 local terms energy: -157.935000 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -8.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -372.181862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.181862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.181862 (E_RNA) where: Base-Base interactions energy: -227.045 where: short stacking energy: -111.186 Base-Backbone interact. energy: 1.134 local terms energy: -146.271536 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -286.053676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.053676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.053676 (E_RNA) where: Base-Base interactions energy: -150.239 where: short stacking energy: -90.387 Base-Backbone interact. energy: 2.754 local terms energy: -138.569224 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -4.311 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: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -953.076456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.076456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.076456 (E_RNA) where: Base-Base interactions energy: -665.723 where: short stacking energy: -279.500 Base-Backbone interact. energy: -2.091 local terms energy: -285.262317 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -80.917 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: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -908.453629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.453629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.453629 (E_RNA) where: Base-Base interactions energy: -625.139 where: short stacking energy: -245.252 Base-Backbone interact. energy: -1.022 local terms energy: -282.292050 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -49.716 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -80.008 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -863.702909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.702909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.702909 (E_RNA) where: Base-Base interactions energy: -597.194 where: short stacking energy: -248.097 Base-Backbone interact. energy: -0.946 local terms energy: -265.563028 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -50.051 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -76.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -874.648546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.648546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.648546 (E_RNA) where: Base-Base interactions energy: -601.735 where: short stacking energy: -260.371 Base-Backbone interact. energy: -2.081 local terms energy: -270.832425 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -81.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -679.233971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.233971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.233971 (E_RNA) where: Base-Base interactions energy: -465.906 where: short stacking energy: -178.817 Base-Backbone interact. energy: 0.971 local terms energy: -214.298609 where: bonds (distance) C4'-P energy: -45.955 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -700.066167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.066167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.066167 (E_RNA) where: Base-Base interactions energy: -480.582 where: short stacking energy: -193.441 Base-Backbone interact. energy: -0.524 local terms energy: -218.959479 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -52.140 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: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -479.548508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.548508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.548508 (E_RNA) where: Base-Base interactions energy: -297.446 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.454 local terms energy: -181.647938 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -342.359753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.359753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.359753 (E_RNA) where: Base-Base interactions energy: -169.787 where: short stacking energy: -92.260 Base-Backbone interact. energy: 0.260 local terms energy: -172.832557 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -384.730506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.730506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.730506 (E_RNA) where: Base-Base interactions energy: -213.681 where: short stacking energy: -119.151 Base-Backbone interact. energy: -1.139 local terms energy: -169.910669 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -220.221158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.221158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.221158 (E_RNA) where: Base-Base interactions energy: -52.671 where: short stacking energy: -49.045 Base-Backbone interact. energy: -0.548 local terms energy: -167.001698 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -55.307 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: 4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -952.838279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.838279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.838279 (E_RNA) where: Base-Base interactions energy: -656.771 where: short stacking energy: -264.807 Base-Backbone interact. energy: -0.419 local terms energy: -295.648749 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -46.158 tors. eta vs tors. theta energy: -84.418 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: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -891.220400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.220400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.220400 (E_RNA) where: Base-Base interactions energy: -601.353 where: short stacking energy: -267.147 Base-Backbone interact. energy: -1.332 local terms energy: -288.535502 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -54.763 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -84.032 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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -867.191019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.191019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.191019 (E_RNA) where: Base-Base interactions energy: -622.406 where: short stacking energy: -242.177 Base-Backbone interact. energy: -0.122 local terms energy: -244.662839 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -67.428 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: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -868.567877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.567877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.567877 (E_RNA) where: Base-Base interactions energy: -586.268 where: short stacking energy: -260.306 Base-Backbone interact. energy: -0.047 local terms energy: -282.252728 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -59.162 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -84.108 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: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -688.685305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.685305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.685305 (E_RNA) where: Base-Base interactions energy: -467.459 where: short stacking energy: -207.011 Base-Backbone interact. energy: -1.097 local terms energy: -220.129158 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -49.186 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: 447 Temperature: 1.150000 Total energy: -698.318695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.318695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.318695 (E_RNA) where: Base-Base interactions energy: -459.181 where: short stacking energy: -189.375 Base-Backbone interact. energy: -1.320 local terms energy: -237.817999 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -58.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -488.994783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.994783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.994783 (E_RNA) where: Base-Base interactions energy: -296.121 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.494 local terms energy: -192.380229 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -393.033577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.033577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.033577 (E_RNA) where: Base-Base interactions energy: -248.527 where: short stacking energy: -119.034 Base-Backbone interact. energy: -1.045 local terms energy: -143.461078 where: bonds (distance) C4'-P energy: -43.358 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -0.429 tors. eta vs tors. theta energy: -20.671 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: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -328.852933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.852933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.852933 (E_RNA) where: Base-Base interactions energy: -154.248 where: short stacking energy: -86.849 Base-Backbone interact. energy: 1.568 local terms energy: -176.172426 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -9.547 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: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -226.669499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.669499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.669499 (E_RNA) where: Base-Base interactions energy: -93.196 where: short stacking energy: -64.208 Base-Backbone interact. energy: 0.898 local terms energy: -134.372319 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: 6.486 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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -952.140697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.140697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.140697 (E_RNA) where: Base-Base interactions energy: -657.777 where: short stacking energy: -270.105 Base-Backbone interact. energy: -1.128 local terms energy: -293.235188 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -83.117 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -910.825601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.825601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.825601 (E_RNA) where: Base-Base interactions energy: -623.411 where: short stacking energy: -268.238 Base-Backbone interact. energy: -0.516 local terms energy: -286.899457 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -83.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -872.601203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.601203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.601203 (E_RNA) where: Base-Base interactions energy: -606.063 where: short stacking energy: -252.101 Base-Backbone interact. energy: -1.507 local terms energy: -265.031056 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -58.255 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -81.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -853.909731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.909731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.909731 (E_RNA) where: Base-Base interactions energy: -586.617 where: short stacking energy: -243.100 Base-Backbone interact. energy: -0.683 local terms energy: -266.610139 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -40.845 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -715.082356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.082356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.082356 (E_RNA) where: Base-Base interactions energy: -479.275 where: short stacking energy: -200.710 Base-Backbone interact. energy: -0.774 local terms energy: -235.032889 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -650.106936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.106936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.106936 (E_RNA) where: Base-Base interactions energy: -447.553 where: short stacking energy: -178.474 Base-Backbone interact. energy: -1.044 local terms energy: -201.510427 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -37.785 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: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -537.044053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.044053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.044053 (E_RNA) where: Base-Base interactions energy: -348.222 where: short stacking energy: -168.759 Base-Backbone interact. energy: -1.018 local terms energy: -187.803943 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -39.792 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -376.116995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.116995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.116995 (E_RNA) where: Base-Base interactions energy: -203.007 where: short stacking energy: -109.508 Base-Backbone interact. energy: 0.010 local terms energy: -173.120249 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -5.351 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: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -266.804706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.804706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.804706 (E_RNA) where: Base-Base interactions energy: -114.196 where: short stacking energy: -78.152 Base-Backbone interact. energy: -1.517 local terms energy: -151.092115 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: 1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -313.998471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.998471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.998471 (E_RNA) where: Base-Base interactions energy: -158.032 where: short stacking energy: -89.952 Base-Backbone interact. energy: 1.750 local terms energy: -157.715558 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -6.282 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: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -956.001053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.001053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.001053 (E_RNA) where: Base-Base interactions energy: -671.024 where: short stacking energy: -275.682 Base-Backbone interact. energy: -0.181 local terms energy: -284.795716 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -63.448 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -80.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -911.012202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.012202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.012202 (E_RNA) where: Base-Base interactions energy: -635.075 where: short stacking energy: -278.190 Base-Backbone interact. energy: 1.278 local terms energy: -277.215362 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -86.667 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: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -880.146631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.146631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.146631 (E_RNA) where: Base-Base interactions energy: -620.024 where: short stacking energy: -276.949 Base-Backbone interact. energy: -0.157 local terms energy: -259.965417 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -87.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -858.288891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.288891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.288891 (E_RNA) where: Base-Base interactions energy: -585.723 where: short stacking energy: -232.388 Base-Backbone interact. energy: -0.925 local terms energy: -271.640565 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -48.468 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -45.335 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: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -732.312441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.312441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.312441 (E_RNA) where: Base-Base interactions energy: -515.915 where: short stacking energy: -188.429 Base-Backbone interact. energy: -0.748 local terms energy: -215.649386 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -658.938856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.938856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.938856 (E_RNA) where: Base-Base interactions energy: -462.090 where: short stacking energy: -188.310 Base-Backbone interact. energy: -1.298 local terms energy: -195.550770 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -39.355 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -518.437723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.437723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.437723 (E_RNA) where: Base-Base interactions energy: -331.086 where: short stacking energy: -147.512 Base-Backbone interact. energy: 0.188 local terms energy: -187.539909 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -427.689294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.689294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.689294 (E_RNA) where: Base-Base interactions energy: -233.604 where: short stacking energy: -120.285 Base-Backbone interact. energy: -1.701 local terms energy: -192.384088 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -42.412 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -252.277819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.277819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.277819 (E_RNA) where: Base-Base interactions energy: -98.023 where: short stacking energy: -82.323 Base-Backbone interact. energy: 1.180 local terms energy: -155.435200 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -320.479250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.479250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.479250 (E_RNA) where: Base-Base interactions energy: -179.502 where: short stacking energy: -80.287 Base-Backbone interact. energy: -1.029 local terms energy: -139.948384 where: bonds (distance) C4'-P energy: -48.881 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -929.574143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.574143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.574143 (E_RNA) where: Base-Base interactions energy: -632.407 where: short stacking energy: -277.857 Base-Backbone interact. energy: -1.259 local terms energy: -295.907509 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -89.047 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: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -926.003953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.003953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.003953 (E_RNA) where: Base-Base interactions energy: -648.405 where: short stacking energy: -258.967 Base-Backbone interact. energy: -0.117 local terms energy: -277.482161 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -38.630 tors. eta vs tors. theta energy: -82.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -902.192128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.192128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.192128 (E_RNA) where: Base-Base interactions energy: -635.464 where: short stacking energy: -254.486 Base-Backbone interact. energy: -0.836 local terms energy: -265.892422 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -814.698411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.698411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.698411 (E_RNA) where: Base-Base interactions energy: -563.084 where: short stacking energy: -233.895 Base-Backbone interact. energy: -0.786 local terms energy: -250.828402 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -682.295008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.295008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.295008 (E_RNA) where: Base-Base interactions energy: -460.672 where: short stacking energy: -177.358 Base-Backbone interact. energy: -1.086 local terms energy: -220.536892 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -44.816 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -682.942115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.942115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.942115 (E_RNA) where: Base-Base interactions energy: -455.432 where: short stacking energy: -179.341 Base-Backbone interact. energy: -0.722 local terms energy: -226.787461 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -44.943 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: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -510.389757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.389757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.389757 (E_RNA) where: Base-Base interactions energy: -320.379 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.779 local terms energy: -189.231775 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -30.436 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: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -419.919788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.919788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.919788 (E_RNA) where: Base-Base interactions energy: -231.275 where: short stacking energy: -112.299 Base-Backbone interact. energy: -0.811 local terms energy: -187.833860 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -59.333 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -320.510693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.510693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.510693 (E_RNA) where: Base-Base interactions energy: -144.715 where: short stacking energy: -68.325 Base-Backbone interact. energy: -0.387 local terms energy: -175.409273 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -217.726965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.726965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.726965 (E_RNA) where: Base-Base interactions energy: -78.857 where: short stacking energy: -40.533 Base-Backbone interact. energy: 2.314 local terms energy: -141.184227 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: 15.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -927.166144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.166144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.166144 (E_RNA) where: Base-Base interactions energy: -636.256 where: short stacking energy: -285.814 Base-Backbone interact. energy: -0.863 local terms energy: -290.047085 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -90.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -914.161237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.161237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.161237 (E_RNA) where: Base-Base interactions energy: -628.615 where: short stacking energy: -253.811 Base-Backbone interact. energy: 0.363 local terms energy: -285.908980 where: bonds (distance) C4'-P energy: -53.535 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -60.080 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -76.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -932.673720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.673720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.673720 (E_RNA) where: Base-Base interactions energy: -648.727 where: short stacking energy: -274.553 Base-Backbone interact. energy: -0.506 local terms energy: -283.440796 where: bonds (distance) C4'-P energy: -52.069 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -86.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -817.443235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.443235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.443235 (E_RNA) where: Base-Base interactions energy: -547.036 where: short stacking energy: -217.197 Base-Backbone interact. energy: -0.468 local terms energy: -269.939676 where: bonds (distance) C4'-P energy: -56.257 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -74.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -712.753419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.753419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.753419 (E_RNA) where: Base-Base interactions energy: -491.187 where: short stacking energy: -176.789 Base-Backbone interact. energy: -1.266 local terms energy: -220.299970 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -53.786 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: 451 Temperature: 1.150000 Total energy: -654.006014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.006014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.006014 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -189.609 Base-Backbone interact. energy: -1.386 local terms energy: -211.903063 where: bonds (distance) C4'-P energy: -52.849 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -29.511 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: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -480.162193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.162193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.162193 (E_RNA) where: Base-Base interactions energy: -303.962 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.929 local terms energy: -175.271037 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -19.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -399.199722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.199722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.199722 (E_RNA) where: Base-Base interactions energy: -223.690 where: short stacking energy: -108.105 Base-Backbone interact. energy: -0.943 local terms energy: -174.566815 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -310.929523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.929523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.929523 (E_RNA) where: Base-Base interactions energy: -151.001 where: short stacking energy: -81.312 Base-Backbone interact. energy: 0.579 local terms energy: -160.507617 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -5.988 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: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -214.638948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.638948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.638948 (E_RNA) where: Base-Base interactions energy: -66.066 where: short stacking energy: -63.591 Base-Backbone interact. energy: -1.272 local terms energy: -147.301289 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -28.650 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -941.570382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.570382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.570382 (E_RNA) where: Base-Base interactions energy: -640.485 where: short stacking energy: -289.646 Base-Backbone interact. energy: -0.065 local terms energy: -301.021054 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -56.668 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -87.246 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: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -918.780305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.780305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.780305 (E_RNA) where: Base-Base interactions energy: -653.843 where: short stacking energy: -259.393 Base-Backbone interact. energy: -0.320 local terms energy: -264.617287 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -70.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -917.001426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.001426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.001426 (E_RNA) where: Base-Base interactions energy: -634.112 where: short stacking energy: -275.658 Base-Backbone interact. energy: 0.144 local terms energy: -283.034140 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -53.341 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -82.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -848.755245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.755245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.755245 (E_RNA) where: Base-Base interactions energy: -589.128 where: short stacking energy: -244.127 Base-Backbone interact. energy: 0.094 local terms energy: -259.720586 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -78.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -737.512942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.512942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.512942 (E_RNA) where: Base-Base interactions energy: -493.404 where: short stacking energy: -212.463 Base-Backbone interact. energy: -0.482 local terms energy: -243.626865 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -58.566 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: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -672.185758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.185758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.185758 (E_RNA) where: Base-Base interactions energy: -448.078 where: short stacking energy: -180.687 Base-Backbone interact. energy: -2.116 local terms energy: -221.991740 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -53.520 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -478.530854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.530854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.530854 (E_RNA) where: Base-Base interactions energy: -284.791 where: short stacking energy: -131.194 Base-Backbone interact. energy: -0.710 local terms energy: -193.029860 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -389.428136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.428136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.428136 (E_RNA) where: Base-Base interactions energy: -232.671 where: short stacking energy: -111.475 Base-Backbone interact. energy: 1.265 local terms energy: -158.021983 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -11.221 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: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -235.567406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.567406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.567406 (E_RNA) where: Base-Base interactions energy: -79.465 where: short stacking energy: -67.311 Base-Backbone interact. energy: -0.409 local terms energy: -155.693174 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: 4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -322.186785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.186785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.186785 (E_RNA) where: Base-Base interactions energy: -167.655 where: short stacking energy: -86.262 Base-Backbone interact. energy: -0.551 local terms energy: -153.980400 where: bonds (distance) C4'-P energy: -41.678 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -40.040 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -5.458 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: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -945.564510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.564510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.564510 (E_RNA) where: Base-Base interactions energy: -645.867 where: short stacking energy: -294.286 Base-Backbone interact. energy: -0.306 local terms energy: -299.391539 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -95.034 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: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -912.944598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.944598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.944598 (E_RNA) where: Base-Base interactions energy: -633.303 where: short stacking energy: -260.684 Base-Backbone interact. energy: -0.397 local terms energy: -279.244509 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -56.686 flat angles P-C4'-P energy: -47.011 tors. eta vs tors. theta energy: -76.143 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: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -888.766317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.766317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.766317 (E_RNA) where: Base-Base interactions energy: -615.397 where: short stacking energy: -256.689 Base-Backbone interact. energy: -1.052 local terms energy: -272.317072 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -55.587 flat angles C4'-P-C4' energy: -60.562 flat angles P-C4'-P energy: -41.211 tors. eta vs tors. theta energy: -72.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -855.718605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.718605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.718605 (E_RNA) where: Base-Base interactions energy: -587.675 where: short stacking energy: -247.395 Base-Backbone interact. energy: -0.275 local terms energy: -267.768973 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -41.223 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -758.806218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.806218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.806218 (E_RNA) where: Base-Base interactions energy: -518.258 where: short stacking energy: -212.653 Base-Backbone interact. energy: 0.538 local terms energy: -241.087106 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -63.578 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -639.155095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.155095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.155095 (E_RNA) where: Base-Base interactions energy: -430.103 where: short stacking energy: -188.573 Base-Backbone interact. energy: -3.507 local terms energy: -205.544780 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -508.494652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.494652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.494652 (E_RNA) where: Base-Base interactions energy: -309.979 where: short stacking energy: -151.168 Base-Backbone interact. energy: -2.134 local terms energy: -196.382005 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -433.616276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.616276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.616276 (E_RNA) where: Base-Base interactions energy: -252.296 where: short stacking energy: -102.715 Base-Backbone interact. energy: 0.438 local terms energy: -181.758502 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -258.908325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.908325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.908325 (E_RNA) where: Base-Base interactions energy: -113.915 where: short stacking energy: -87.606 Base-Backbone interact. energy: 3.170 local terms energy: -148.163066 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -291.644498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.644498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.644498 (E_RNA) where: Base-Base interactions energy: -145.341 where: short stacking energy: -74.036 Base-Backbone interact. energy: -2.564 local terms energy: -143.739779 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: 5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -938.815605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.815605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.815605 (E_RNA) where: Base-Base interactions energy: -650.211 where: short stacking energy: -263.152 Base-Backbone interact. energy: -1.098 local terms energy: -287.506510 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -59.173 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -81.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -931.343073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.343073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.343073 (E_RNA) where: Base-Base interactions energy: -636.132 where: short stacking energy: -276.591 Base-Backbone interact. energy: -0.214 local terms energy: -294.996678 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -46.298 tors. eta vs tors. theta energy: -88.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -877.556684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.556684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.556684 (E_RNA) where: Base-Base interactions energy: -623.390 where: short stacking energy: -237.048 Base-Backbone interact. energy: 0.362 local terms energy: -254.529071 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -72.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -855.575196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.575196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.575196 (E_RNA) where: Base-Base interactions energy: -585.553 where: short stacking energy: -240.083 Base-Backbone interact. energy: -0.986 local terms energy: -269.035987 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -57.855 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -77.265 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: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -783.664008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.664008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.664008 (E_RNA) where: Base-Base interactions energy: -542.637 where: short stacking energy: -219.408 Base-Backbone interact. energy: 2.275 local terms energy: -243.301983 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -63.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -665.048350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.048350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.048350 (E_RNA) where: Base-Base interactions energy: -444.042 where: short stacking energy: -181.497 Base-Backbone interact. energy: -1.402 local terms energy: -219.603937 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -57.040 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -491.850040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.850040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.850040 (E_RNA) where: Base-Base interactions energy: -313.364 where: short stacking energy: -146.055 Base-Backbone interact. energy: 0.673 local terms energy: -179.158319 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -439.776916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.776916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.776916 (E_RNA) where: Base-Base interactions energy: -251.001 where: short stacking energy: -134.473 Base-Backbone interact. energy: -0.229 local terms energy: -188.547324 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -53.038 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -338.974705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.974705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.974705 (E_RNA) where: Base-Base interactions energy: -171.570 where: short stacking energy: -108.890 Base-Backbone interact. energy: 1.246 local terms energy: -168.650681 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -250.189103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.189103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.189103 (E_RNA) where: Base-Base interactions energy: -99.754 where: short stacking energy: -67.508 Base-Backbone interact. energy: -0.057 local terms energy: -150.378200 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -19.437 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: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -929.736732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.736732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.736732 (E_RNA) where: Base-Base interactions energy: -651.836 where: short stacking energy: -273.637 Base-Backbone interact. energy: 0.419 local terms energy: -278.319563 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -78.113 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: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -922.389628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.389628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.389628 (E_RNA) where: Base-Base interactions energy: -623.273 where: short stacking energy: -281.361 Base-Backbone interact. energy: -0.110 local terms energy: -299.006636 where: bonds (distance) C4'-P energy: -51.263 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -91.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -876.671075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.671075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.671075 (E_RNA) where: Base-Base interactions energy: -613.916 where: short stacking energy: -244.478 Base-Backbone interact. energy: 0.945 local terms energy: -263.699856 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -71.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -842.355925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.355925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.355925 (E_RNA) where: Base-Base interactions energy: -575.836 where: short stacking energy: -246.268 Base-Backbone interact. energy: -0.282 local terms energy: -266.237751 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -77.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -792.951390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.951390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.951390 (E_RNA) where: Base-Base interactions energy: -540.786 where: short stacking energy: -214.943 Base-Backbone interact. energy: 0.771 local terms energy: -252.935778 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -65.610 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: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -669.092433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.092433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.092433 (E_RNA) where: Base-Base interactions energy: -445.144 where: short stacking energy: -175.656 Base-Backbone interact. energy: -0.112 local terms energy: -223.836260 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -481.540777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.540777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.540777 (E_RNA) where: Base-Base interactions energy: -282.094 where: short stacking energy: -133.528 Base-Backbone interact. energy: 1.966 local terms energy: -201.412981 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -387.883061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.883061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.883061 (E_RNA) where: Base-Base interactions energy: -227.913 where: short stacking energy: -101.368 Base-Backbone interact. energy: -0.294 local terms energy: -159.676200 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -340.810002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.810002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.810002 (E_RNA) where: Base-Base interactions energy: -177.387 where: short stacking energy: -95.830 Base-Backbone interact. energy: -0.186 local terms energy: -163.236696 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -35.658 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: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -216.598134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.598134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.598134 (E_RNA) where: Base-Base interactions energy: -73.340 where: short stacking energy: -60.549 Base-Backbone interact. energy: -1.515 local terms energy: -141.743951 where: bonds (distance) C4'-P energy: -43.253 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: 11.239 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: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -936.968471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.968471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.968471 (E_RNA) where: Base-Base interactions energy: -644.308 where: short stacking energy: -267.210 Base-Backbone interact. energy: -1.370 local terms energy: -291.289804 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -61.817 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -81.264 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: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -909.152524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.152524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.152524 (E_RNA) where: Base-Base interactions energy: -615.404 where: short stacking energy: -281.549 Base-Backbone interact. energy: -0.517 local terms energy: -293.232121 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -59.457 flat angles P-C4'-P energy: -42.773 tors. eta vs tors. theta energy: -87.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -850.924255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.924255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.924255 (E_RNA) where: Base-Base interactions energy: -567.813 where: short stacking energy: -249.828 Base-Backbone interact. energy: -0.135 local terms energy: -282.976884 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -43.433 tors. eta vs tors. theta energy: -78.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -866.256344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.256344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.256344 (E_RNA) where: Base-Base interactions energy: -601.389 where: short stacking energy: -249.083 Base-Backbone interact. energy: 0.061 local terms energy: -264.927979 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -61.221 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -74.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -790.728279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.728279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.728279 (E_RNA) where: Base-Base interactions energy: -554.712 where: short stacking energy: -214.239 Base-Backbone interact. energy: 1.045 local terms energy: -237.062050 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -50.280 flat angles C4'-P-C4' energy: -54.633 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -710.975744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.975744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.975744 (E_RNA) where: Base-Base interactions energy: -491.645 where: short stacking energy: -213.871 Base-Backbone interact. energy: 0.401 local terms energy: -219.731692 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -516.678716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.678716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.678716 (E_RNA) where: Base-Base interactions energy: -312.118 where: short stacking energy: -151.626 Base-Backbone interact. energy: -1.153 local terms energy: -203.407936 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -34.228 tors. eta vs tors. theta energy: -34.139 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: 456 Temperature: 1.250000 Total energy: -407.761228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.761228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.761228 (E_RNA) where: Base-Base interactions energy: -231.772 where: short stacking energy: -133.194 Base-Backbone interact. energy: -0.760 local terms energy: -175.228943 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -18.556 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: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -329.501619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.501619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.501619 (E_RNA) where: Base-Base interactions energy: -159.975 where: short stacking energy: -98.711 Base-Backbone interact. energy: -0.212 local terms energy: -169.315116 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -221.901660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.901660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.901660 (E_RNA) where: Base-Base interactions energy: -82.092 where: short stacking energy: -51.896 Base-Backbone interact. energy: -0.640 local terms energy: -139.168761 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: 8.336 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: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -923.230079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.230079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.230079 (E_RNA) where: Base-Base interactions energy: -650.976 where: short stacking energy: -257.758 Base-Backbone interact. energy: -1.918 local terms energy: -270.336684 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -44.835 tors. eta vs tors. theta energy: -78.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -923.676152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.676152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.676152 (E_RNA) where: Base-Base interactions energy: -628.497 where: short stacking energy: -284.422 Base-Backbone interact. energy: -1.230 local terms energy: -293.948328 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -64.039 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -89.356 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: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -873.871503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.871503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.871503 (E_RNA) where: Base-Base interactions energy: -598.260 where: short stacking energy: -269.287 Base-Backbone interact. energy: -1.055 local terms energy: -274.556023 where: bonds (distance) C4'-P energy: -49.819 bonds (distance) P-C4' energy: -52.938 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -86.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -833.512204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.512204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.512204 (E_RNA) where: Base-Base interactions energy: -573.912 where: short stacking energy: -233.696 Base-Backbone interact. energy: 0.411 local terms energy: -260.010992 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -43.688 tors. eta vs tors. theta energy: -72.364 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: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -837.795925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.795925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.795925 (E_RNA) where: Base-Base interactions energy: -599.666 where: short stacking energy: -245.545 Base-Backbone interact. energy: 1.046 local terms energy: -239.175478 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -74.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -681.424047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.424047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.424047 (E_RNA) where: Base-Base interactions energy: -466.239 where: short stacking energy: -185.052 Base-Backbone interact. energy: 0.507 local terms energy: -215.692485 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -527.825665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.825665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.825665 (E_RNA) where: Base-Base interactions energy: -334.529 where: short stacking energy: -156.014 Base-Backbone interact. energy: 1.170 local terms energy: -194.467137 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -391.396916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.396916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.396916 (E_RNA) where: Base-Base interactions energy: -206.982 where: short stacking energy: -107.425 Base-Backbone interact. energy: -0.515 local terms energy: -183.900208 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -325.238858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.238858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.238858 (E_RNA) where: Base-Base interactions energy: -174.826 where: short stacking energy: -99.434 Base-Backbone interact. energy: -0.703 local terms energy: -149.710342 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -227.151184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.151184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.151184 (E_RNA) where: Base-Base interactions energy: -71.411 where: short stacking energy: -60.657 Base-Backbone interact. energy: 0.572 local terms energy: -156.312666 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: 1.206 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: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -941.811473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.811473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.811473 (E_RNA) where: Base-Base interactions energy: -646.688 where: short stacking energy: -273.111 Base-Backbone interact. energy: -0.346 local terms energy: -294.777241 where: bonds (distance) C4'-P energy: -54.529 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -46.952 tors. eta vs tors. theta energy: -76.893 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: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -933.007299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.007299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.007299 (E_RNA) where: Base-Base interactions energy: -636.651 where: short stacking energy: -293.356 Base-Backbone interact. energy: -0.850 local terms energy: -295.506498 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -53.441 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -84.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -869.619092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.619092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.619092 (E_RNA) where: Base-Base interactions energy: -618.903 where: short stacking energy: -249.545 Base-Backbone interact. energy: -0.374 local terms energy: -250.342098 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -81.415 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: 458 Temperature: 1.050000 Total energy: -822.235700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.235700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.235700 (E_RNA) where: Base-Base interactions energy: -572.652 where: short stacking energy: -235.480 Base-Backbone interact. energy: -0.948 local terms energy: -248.635878 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -66.127 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: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -832.816835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.816835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.816835 (E_RNA) where: Base-Base interactions energy: -583.100 where: short stacking energy: -235.064 Base-Backbone interact. energy: -1.106 local terms energy: -248.610992 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -69.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -708.068100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.068100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.068100 (E_RNA) where: Base-Base interactions energy: -480.593 where: short stacking energy: -194.506 Base-Backbone interact. energy: -0.304 local terms energy: -227.171080 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -40.918 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -496.409477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.409477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.409477 (E_RNA) where: Base-Base interactions energy: -290.165 where: short stacking energy: -131.213 Base-Backbone interact. energy: -1.708 local terms energy: -204.536351 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -50.457 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -436.209076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.209076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.209076 (E_RNA) where: Base-Base interactions energy: -269.204 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.500 local terms energy: -166.505027 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -31.682 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: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -326.615985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.615985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.615985 (E_RNA) where: Base-Base interactions energy: -143.253 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.491 local terms energy: -182.871621 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -218.309587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.309587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.309587 (E_RNA) where: Base-Base interactions energy: -69.888 where: short stacking energy: -60.928 Base-Backbone interact. energy: -0.550 local terms energy: -147.871781 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: 7.229 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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -938.810606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.810606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.810606 (E_RNA) where: Base-Base interactions energy: -656.976 where: short stacking energy: -273.803 Base-Backbone interact. energy: -1.065 local terms energy: -280.769990 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -80.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -914.679616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.679616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.679616 (E_RNA) where: Base-Base interactions energy: -622.124 where: short stacking energy: -290.984 Base-Backbone interact. energy: -0.375 local terms energy: -292.180758 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -64.881 flat angles P-C4'-P energy: -47.366 tors. eta vs tors. theta energy: -89.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -886.167154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.167154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.167154 (E_RNA) where: Base-Base interactions energy: -621.306 where: short stacking energy: -264.625 Base-Backbone interact. energy: -0.323 local terms energy: -264.538249 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -80.644 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: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -838.829116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.829116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.829116 (E_RNA) where: Base-Base interactions energy: -595.402 where: short stacking energy: -233.802 Base-Backbone interact. energy: -0.790 local terms energy: -242.636813 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -66.087 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: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -791.813676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.813676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.813676 (E_RNA) where: Base-Base interactions energy: -534.202 where: short stacking energy: -235.514 Base-Backbone interact. energy: -2.498 local terms energy: -255.113812 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -64.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -690.996110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.996110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.996110 (E_RNA) where: Base-Base interactions energy: -474.034 where: short stacking energy: -189.640 Base-Backbone interact. energy: -0.790 local terms energy: -216.172028 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -473.381979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.381979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.381979 (E_RNA) where: Base-Base interactions energy: -298.922 where: short stacking energy: -121.702 Base-Backbone interact. energy: -0.389 local terms energy: -174.070414 where: bonds (distance) C4'-P energy: -46.211 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -410.647994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.647994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.647994 (E_RNA) where: Base-Base interactions energy: -229.542 where: short stacking energy: -118.154 Base-Backbone interact. energy: 0.156 local terms energy: -181.262001 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -14.989 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: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -332.211704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.211704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.211704 (E_RNA) where: Base-Base interactions energy: -170.497 where: short stacking energy: -108.145 Base-Backbone interact. energy: -0.157 local terms energy: -161.558330 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -220.542392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.542392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.542392 (E_RNA) where: Base-Base interactions energy: -63.859 where: short stacking energy: -47.185 Base-Backbone interact. energy: 0.109 local terms energy: -156.792786 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -56.601 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: 15.805 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: 460 Temperature: 0.900000 Total energy: -925.353874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.353874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.353874 (E_RNA) where: Base-Base interactions energy: -627.065 where: short stacking energy: -292.541 Base-Backbone interact. energy: 0.547 local terms energy: -298.836398 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -53.539 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -47.639 tors. eta vs tors. theta energy: -89.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -893.667571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.667571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.667571 (E_RNA) where: Base-Base interactions energy: -617.154 where: short stacking energy: -258.796 Base-Backbone interact. energy: -0.364 local terms energy: -276.149238 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -58.817 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -75.706 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: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -880.476926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.476926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.476926 (E_RNA) where: Base-Base interactions energy: -605.208 where: short stacking energy: -253.947 Base-Backbone interact. energy: -0.221 local terms energy: -275.048441 where: bonds (distance) C4'-P energy: -50.409 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -56.549 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -79.987 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: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -816.122292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.122292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.122292 (E_RNA) where: Base-Base interactions energy: -590.116 where: short stacking energy: -225.932 Base-Backbone interact. energy: -1.493 local terms energy: -224.513217 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -62.956 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: 460 Temperature: 1.100000 Total energy: -827.566963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.566963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.566963 (E_RNA) where: Base-Base interactions energy: -559.653 where: short stacking energy: -225.984 Base-Backbone interact. energy: 0.015 local terms energy: -267.928571 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -69.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -738.545927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.545927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.545927 (E_RNA) where: Base-Base interactions energy: -509.869 where: short stacking energy: -208.397 Base-Backbone interact. energy: -0.125 local terms energy: -228.552272 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -61.080 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: 460 Temperature: 1.200000 Total energy: -497.148806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.148806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.148806 (E_RNA) where: Base-Base interactions energy: -309.431 where: short stacking energy: -134.113 Base-Backbone interact. energy: -0.462 local terms energy: -187.255058 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -448.696130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.696130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.696130 (E_RNA) where: Base-Base interactions energy: -258.423 where: short stacking energy: -121.237 Base-Backbone interact. energy: -2.200 local terms energy: -188.073466 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -323.530136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.530136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.530136 (E_RNA) where: Base-Base interactions energy: -165.569 where: short stacking energy: -76.251 Base-Backbone interact. energy: -0.745 local terms energy: -157.216856 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: 3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -254.331208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.331208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.331208 (E_RNA) where: Base-Base interactions energy: -125.444 where: short stacking energy: -89.369 Base-Backbone interact. energy: -0.593 local terms energy: -128.294781 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -932.594525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.594525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.594525 (E_RNA) where: Base-Base interactions energy: -629.708 where: short stacking energy: -283.791 Base-Backbone interact. energy: -0.072 local terms energy: -302.814552 where: bonds (distance) C4'-P energy: -56.261 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -92.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -907.984772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.984772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.984772 (E_RNA) where: Base-Base interactions energy: -616.346 where: short stacking energy: -268.658 Base-Backbone interact. energy: -0.410 local terms energy: -291.228984 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -78.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -871.855292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.855292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.855292 (E_RNA) where: Base-Base interactions energy: -606.626 where: short stacking energy: -246.225 Base-Backbone interact. energy: -0.021 local terms energy: -265.207775 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -77.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -870.612708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.612708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.612708 (E_RNA) where: Base-Base interactions energy: -621.435 where: short stacking energy: -253.502 Base-Backbone interact. energy: 1.174 local terms energy: -250.351554 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -76.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -783.805751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.805751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.805751 (E_RNA) where: Base-Base interactions energy: -525.728 where: short stacking energy: -245.741 Base-Backbone interact. energy: -1.019 local terms energy: -257.058760 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -49.922 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -69.297 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -739.720162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.720162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.720162 (E_RNA) where: Base-Base interactions energy: -502.670 where: short stacking energy: -206.546 Base-Backbone interact. energy: 1.535 local terms energy: -238.584739 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -58.329 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -450.470053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.470053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.470053 (E_RNA) where: Base-Base interactions energy: -257.109 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.854 local terms energy: -192.507074 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -30.157 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: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -405.364018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.364018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.364018 (E_RNA) where: Base-Base interactions energy: -225.822 where: short stacking energy: -121.193 Base-Backbone interact. energy: -1.353 local terms energy: -178.188745 where: bonds (distance) C4'-P energy: -54.144 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -326.725078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.725078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.725078 (E_RNA) where: Base-Base interactions energy: -161.424 where: short stacking energy: -84.987 Base-Backbone interact. energy: 0.333 local terms energy: -165.634187 where: bonds (distance) C4'-P energy: -43.653 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -8.525 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: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -219.813833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.813833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.813833 (E_RNA) where: Base-Base interactions energy: -73.380 where: short stacking energy: -59.719 Base-Backbone interact. energy: 1.952 local terms energy: -148.385862 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: 4.428 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: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -923.961222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.961222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.961222 (E_RNA) where: Base-Base interactions energy: -645.729 where: short stacking energy: -252.074 Base-Backbone interact. energy: 0.701 local terms energy: -278.933428 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -73.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -916.174618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.174618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.174618 (E_RNA) where: Base-Base interactions energy: -626.447 where: short stacking energy: -272.662 Base-Backbone interact. energy: -0.604 local terms energy: -289.122981 where: bonds (distance) C4'-P energy: -55.452 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -88.803 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: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -887.422707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.422707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.422707 (E_RNA) where: Base-Base interactions energy: -609.303 where: short stacking energy: -259.137 Base-Backbone interact. energy: -0.367 local terms energy: -277.753084 where: bonds (distance) C4'-P energy: -56.585 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -79.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -854.305221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.305221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.305221 (E_RNA) where: Base-Base interactions energy: -610.508 where: short stacking energy: -244.839 Base-Backbone interact. energy: 1.227 local terms energy: -245.024158 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -73.142 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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -801.992740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.992740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.992740 (E_RNA) where: Base-Base interactions energy: -541.778 where: short stacking energy: -225.955 Base-Backbone interact. energy: -1.596 local terms energy: -258.618076 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -42.315 tors. eta vs tors. theta energy: -67.542 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: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -738.477485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.477485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.477485 (E_RNA) where: Base-Base interactions energy: -519.704 where: short stacking energy: -212.300 Base-Backbone interact. energy: 1.947 local terms energy: -220.720246 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -58.077 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -441.321917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.321917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.321917 (E_RNA) where: Base-Base interactions energy: -263.206 where: short stacking energy: -115.930 Base-Backbone interact. energy: -1.856 local terms energy: -176.259819 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -20.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -445.129617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.129617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.129617 (E_RNA) where: Base-Base interactions energy: -272.407 where: short stacking energy: -137.244 Base-Backbone interact. energy: 0.161 local terms energy: -172.884137 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -32.058 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: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -327.779120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.779120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.779120 (E_RNA) where: Base-Base interactions energy: -171.066 where: short stacking energy: -97.936 Base-Backbone interact. energy: -2.220 local terms energy: -154.493239 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -8.740 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: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -241.132090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.132090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.132090 (E_RNA) where: Base-Base interactions energy: -89.411 where: short stacking energy: -72.842 Base-Backbone interact. energy: -1.920 local terms energy: -149.801904 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -937.535221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.535221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.535221 (E_RNA) where: Base-Base interactions energy: -648.885 where: short stacking energy: -264.113 Base-Backbone interact. energy: -0.094 local terms energy: -288.556060 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -79.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -887.627997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.627997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.627997 (E_RNA) where: Base-Base interactions energy: -609.159 where: short stacking energy: -260.842 Base-Backbone interact. energy: -1.134 local terms energy: -277.334598 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -86.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -891.064636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.064636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.064636 (E_RNA) where: Base-Base interactions energy: -597.513 where: short stacking energy: -260.227 Base-Backbone interact. energy: 0.217 local terms energy: -293.768510 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -63.584 flat angles P-C4'-P energy: -42.255 tors. eta vs tors. theta energy: -82.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -827.132985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.132985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.132985 (E_RNA) where: Base-Base interactions energy: -573.435 where: short stacking energy: -220.555 Base-Backbone interact. energy: -1.813 local terms energy: -251.885550 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -59.437 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -61.220 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: 8 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -800.203315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.203315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.203315 (E_RNA) where: Base-Base interactions energy: -552.676 where: short stacking energy: -229.582 Base-Backbone interact. energy: -0.657 local terms energy: -246.869976 where: bonds (distance) C4'-P energy: -50.290 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -68.780 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: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -727.883329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.883329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.883329 (E_RNA) where: Base-Base interactions energy: -502.830 where: short stacking energy: -186.435 Base-Backbone interact. energy: 1.889 local terms energy: -226.942283 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -428.871160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.871160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.871160 (E_RNA) where: Base-Base interactions energy: -251.651 where: short stacking energy: -118.759 Base-Backbone interact. energy: -1.375 local terms energy: -175.845330 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -50.817 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -458.833369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.833369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.833369 (E_RNA) where: Base-Base interactions energy: -280.951 where: short stacking energy: -122.690 Base-Backbone interact. energy: -1.143 local terms energy: -176.739189 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -317.316686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.316686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.316686 (E_RNA) where: Base-Base interactions energy: -159.766 where: short stacking energy: -90.803 Base-Backbone interact. energy: -1.082 local terms energy: -156.468745 where: bonds (distance) C4'-P energy: -51.592 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: 13.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -221.645115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.645115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.645115 (E_RNA) where: Base-Base interactions energy: -81.122 where: short stacking energy: -62.598 Base-Backbone interact. energy: 0.835 local terms energy: -141.358942 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: 8.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -921.051490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.051490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.051490 (E_RNA) where: Base-Base interactions energy: -614.160 where: short stacking energy: -256.777 Base-Backbone interact. energy: -0.818 local terms energy: -306.073044 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -59.547 flat angles C4'-P-C4' energy: -66.874 flat angles P-C4'-P energy: -45.550 tors. eta vs tors. theta energy: -82.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -926.072933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.072933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.072933 (E_RNA) where: Base-Base interactions energy: -639.792 where: short stacking energy: -257.799 Base-Backbone interact. energy: -0.390 local terms energy: -285.891036 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -78.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -877.018415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.018415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.018415 (E_RNA) where: Base-Base interactions energy: -606.615 where: short stacking energy: -258.660 Base-Backbone interact. energy: 0.628 local terms energy: -271.031681 where: bonds (distance) C4'-P energy: -46.352 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -93.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -831.340759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.340759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.340759 (E_RNA) where: Base-Base interactions energy: -559.587 where: short stacking energy: -234.685 Base-Backbone interact. energy: -1.576 local terms energy: -270.177102 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -52.169 flat angles C4'-P-C4' energy: -62.320 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -66.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -813.872732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.872732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.872732 (E_RNA) where: Base-Base interactions energy: -556.401 where: short stacking energy: -225.517 Base-Backbone interact. energy: 1.654 local terms energy: -259.124944 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -51.446 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -66.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -721.053036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.053036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.053036 (E_RNA) where: Base-Base interactions energy: -507.726 where: short stacking energy: -222.627 Base-Backbone interact. energy: 1.190 local terms energy: -214.517299 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -19.741 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: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -429.902547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.902547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.902547 (E_RNA) where: Base-Base interactions energy: -236.935 where: short stacking energy: -126.622 Base-Backbone interact. energy: -0.228 local terms energy: -192.738861 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -28.674 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: 464 Temperature: 1.250000 Total energy: -447.680051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.680051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.680051 (E_RNA) where: Base-Base interactions energy: -270.698 where: short stacking energy: -133.716 Base-Backbone interact. energy: -0.995 local terms energy: -175.986570 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -19.222 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: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -320.833475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.833475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.833475 (E_RNA) where: Base-Base interactions energy: -166.089 where: short stacking energy: -68.487 Base-Backbone interact. energy: -0.049 local terms energy: -154.694953 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: 2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -224.512104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.512104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.512104 (E_RNA) where: Base-Base interactions energy: -81.408 where: short stacking energy: -70.388 Base-Backbone interact. energy: -1.207 local terms energy: -141.897399 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: 15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -926.096800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.096800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.096800 (E_RNA) where: Base-Base interactions energy: -631.040 where: short stacking energy: -272.577 Base-Backbone interact. energy: 0.994 local terms energy: -296.051164 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -59.953 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -89.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -931.266265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.266265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.266265 (E_RNA) where: Base-Base interactions energy: -648.854 where: short stacking energy: -269.179 Base-Backbone interact. energy: -0.299 local terms energy: -282.113264 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -59.514 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -78.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -897.934459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.934459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.934459 (E_RNA) where: Base-Base interactions energy: -611.224 where: short stacking energy: -261.306 Base-Backbone interact. energy: -0.519 local terms energy: -286.191373 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -88.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -835.050438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.050438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.050438 (E_RNA) where: Base-Base interactions energy: -578.583 where: short stacking energy: -242.213 Base-Backbone interact. energy: 0.581 local terms energy: -257.048065 where: bonds (distance) C4'-P energy: -51.864 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -810.310871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.310871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.310871 (E_RNA) where: Base-Base interactions energy: -583.087 where: short stacking energy: -227.873 Base-Backbone interact. energy: -0.353 local terms energy: -226.870682 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -63.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -751.616478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.616478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.616478 (E_RNA) where: Base-Base interactions energy: -520.193 where: short stacking energy: -215.304 Base-Backbone interact. energy: -1.183 local terms energy: -230.240627 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -439.837838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.837838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.837838 (E_RNA) where: Base-Base interactions energy: -227.970 where: short stacking energy: -111.117 Base-Backbone interact. energy: -0.386 local terms energy: -211.481907 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -24.978 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: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -444.455783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.455783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.455783 (E_RNA) where: Base-Base interactions energy: -253.938 where: short stacking energy: -131.914 Base-Backbone interact. energy: 0.845 local terms energy: -191.362601 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -51.268 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -345.805766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.805766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.805766 (E_RNA) where: Base-Base interactions energy: -194.071 where: short stacking energy: -91.953 Base-Backbone interact. energy: 0.264 local terms energy: -151.998874 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -220.485228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.485228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.485228 (E_RNA) where: Base-Base interactions energy: -87.453 where: short stacking energy: -68.033 Base-Backbone interact. energy: -1.534 local terms energy: -131.498506 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: 20.068 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: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -948.818704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.818704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.818704 (E_RNA) where: Base-Base interactions energy: -665.077 where: short stacking energy: -270.130 Base-Backbone interact. energy: -1.219 local terms energy: -282.523451 where: bonds (distance) C4'-P energy: -52.698 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -74.235 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: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -910.179097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.179097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.179097 (E_RNA) where: Base-Base interactions energy: -623.756 where: short stacking energy: -263.234 Base-Backbone interact. energy: -0.769 local terms energy: -285.654355 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -64.065 flat angles P-C4'-P energy: -32.736 tors. eta vs tors. theta energy: -86.578 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: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -887.869343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.869343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.869343 (E_RNA) where: Base-Base interactions energy: -619.267 where: short stacking energy: -259.603 Base-Backbone interact. energy: -0.379 local terms energy: -268.224242 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -79.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -827.561464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.561464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.561464 (E_RNA) where: Base-Base interactions energy: -584.401 where: short stacking energy: -260.905 Base-Backbone interact. energy: -0.657 local terms energy: -242.503397 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -75.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -791.693902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.693902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.693902 (E_RNA) where: Base-Base interactions energy: -551.628 where: short stacking energy: -220.457 Base-Backbone interact. energy: 0.584 local terms energy: -240.649840 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -38.325 tors. eta vs tors. theta energy: -65.246 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -706.560311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.560311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.560311 (E_RNA) where: Base-Base interactions energy: -486.333 where: short stacking energy: -187.187 Base-Backbone interact. energy: -0.719 local terms energy: -219.508280 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -424.910342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.910342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.910342 (E_RNA) where: Base-Base interactions energy: -253.877 where: short stacking energy: -125.849 Base-Backbone interact. energy: -0.919 local terms energy: -170.113839 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -35.842 tors. eta vs tors. theta energy: -13.184 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: 466 Temperature: 1.250000 Total energy: -425.000291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.000291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.000291 (E_RNA) where: Base-Base interactions energy: -267.608 where: short stacking energy: -138.744 Base-Backbone interact. energy: 0.487 local terms energy: -157.879276 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -16.386 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: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -346.401769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.401769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.401769 (E_RNA) where: Base-Base interactions energy: -200.995 where: short stacking energy: -98.765 Base-Backbone interact. energy: -0.238 local terms energy: -145.169196 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -3.983 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: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -237.739992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.739992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.739992 (E_RNA) where: Base-Base interactions energy: -110.392 where: short stacking energy: -62.787 Base-Backbone interact. energy: 2.202 local terms energy: -129.549899 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: 11.735 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: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -945.004592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.004592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.004592 (E_RNA) where: Base-Base interactions energy: -660.514 where: short stacking energy: -274.550 Base-Backbone interact. energy: -0.486 local terms energy: -284.004527 where: bonds (distance) C4'-P energy: -52.124 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -59.005 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -80.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -893.645718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.645718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.645718 (E_RNA) where: Base-Base interactions energy: -620.584 where: short stacking energy: -261.030 Base-Backbone interact. energy: -0.135 local terms energy: -272.926413 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -53.331 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -39.480 tors. eta vs tors. theta energy: -87.008 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: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -893.548585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.548585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.548585 (E_RNA) where: Base-Base interactions energy: -618.003 where: short stacking energy: -275.719 Base-Backbone interact. energy: 0.284 local terms energy: -275.830242 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -61.454 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -89.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -824.537635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.537635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.537635 (E_RNA) where: Base-Base interactions energy: -564.027 where: short stacking energy: -231.653 Base-Backbone interact. energy: 0.074 local terms energy: -260.584795 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -70.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -836.432984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.432984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.432984 (E_RNA) where: Base-Base interactions energy: -594.166 where: short stacking energy: -249.289 Base-Backbone interact. energy: -0.153 local terms energy: -242.113943 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -72.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -709.126273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.126273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.126273 (E_RNA) where: Base-Base interactions energy: -496.144 where: short stacking energy: -191.454 Base-Backbone interact. energy: -1.819 local terms energy: -211.163993 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -378.023896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.023896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.023896 (E_RNA) where: Base-Base interactions energy: -197.151 where: short stacking energy: -127.647 Base-Backbone interact. energy: -0.223 local terms energy: -180.650018 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -387.755342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.755342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.755342 (E_RNA) where: Base-Base interactions energy: -219.464 where: short stacking energy: -87.723 Base-Backbone interact. energy: 1.896 local terms energy: -170.187043 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -14.300 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: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -347.489555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.489555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.489555 (E_RNA) where: Base-Base interactions energy: -189.126 where: short stacking energy: -114.720 Base-Backbone interact. energy: 0.288 local terms energy: -158.651169 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -233.577178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.577178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.577178 (E_RNA) where: Base-Base interactions energy: -87.574 where: short stacking energy: -77.235 Base-Backbone interact. energy: 0.785 local terms energy: -146.788358 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: 4.090 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: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -944.079341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.079341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.079341 (E_RNA) where: Base-Base interactions energy: -659.174 where: short stacking energy: -279.070 Base-Backbone interact. energy: 1.337 local terms energy: -286.242747 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -63.648 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -81.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -889.187541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.187541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.187541 (E_RNA) where: Base-Base interactions energy: -607.251 where: short stacking energy: -270.202 Base-Backbone interact. energy: 0.283 local terms energy: -282.219420 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -58.900 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -82.894 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: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -883.744495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.744495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.744495 (E_RNA) where: Base-Base interactions energy: -606.055 where: short stacking energy: -274.588 Base-Backbone interact. energy: -0.097 local terms energy: -277.593034 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -87.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -818.678682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.678682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.678682 (E_RNA) where: Base-Base interactions energy: -564.347 where: short stacking energy: -231.187 Base-Backbone interact. energy: -2.066 local terms energy: -252.265945 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -69.063 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: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -842.269341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.269341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.269341 (E_RNA) where: Base-Base interactions energy: -603.068 where: short stacking energy: -226.161 Base-Backbone interact. energy: -0.500 local terms energy: -238.701022 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -715.961728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.961728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.961728 (E_RNA) where: Base-Base interactions energy: -491.713 where: short stacking energy: -197.270 Base-Backbone interact. energy: -1.694 local terms energy: -222.555477 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -456.491085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.491085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.491085 (E_RNA) where: Base-Base interactions energy: -249.558 where: short stacking energy: -139.186 Base-Backbone interact. energy: 0.442 local terms energy: -207.375685 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -378.916751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.916751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.916751 (E_RNA) where: Base-Base interactions energy: -186.406 where: short stacking energy: -115.953 Base-Backbone interact. energy: -0.657 local terms energy: -191.853578 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -246.982768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.982768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.982768 (E_RNA) where: Base-Base interactions energy: -81.338 where: short stacking energy: -73.658 Base-Backbone interact. energy: -1.260 local terms energy: -164.384062 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: 6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -327.129657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.129657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.129657 (E_RNA) where: Base-Base interactions energy: -177.250 where: short stacking energy: -93.890 Base-Backbone interact. energy: 8.436 local terms energy: -158.315160 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -6.807 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: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -943.034140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.034140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.034140 (E_RNA) where: Base-Base interactions energy: -644.286 where: short stacking energy: -272.814 Base-Backbone interact. energy: -0.514 local terms energy: -298.234635 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -78.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -915.612679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.612679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.612679 (E_RNA) where: Base-Base interactions energy: -629.564 where: short stacking energy: -272.301 Base-Backbone interact. energy: -0.706 local terms energy: -285.342748 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -84.414 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: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -878.846150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.846150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.846150 (E_RNA) where: Base-Base interactions energy: -597.274 where: short stacking energy: -260.860 Base-Backbone interact. energy: -0.334 local terms energy: -281.237363 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -51.110 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -41.457 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: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -852.188094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.188094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.188094 (E_RNA) where: Base-Base interactions energy: -597.839 where: short stacking energy: -241.393 Base-Backbone interact. energy: 2.439 local terms energy: -256.788606 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -34.453 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -823.806052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.806052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.806052 (E_RNA) where: Base-Base interactions energy: -574.035 where: short stacking energy: -232.681 Base-Backbone interact. energy: -2.645 local terms energy: -247.126022 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -69.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -717.009912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.009912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.009912 (E_RNA) where: Base-Base interactions energy: -504.795 where: short stacking energy: -212.659 Base-Backbone interact. energy: -1.913 local terms energy: -210.301875 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -482.959689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.959689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.959689 (E_RNA) where: Base-Base interactions energy: -297.231 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.280 local terms energy: -185.449156 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -31.610 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: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -354.951293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.951293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.951293 (E_RNA) where: Base-Base interactions energy: -181.651 where: short stacking energy: -103.801 Base-Backbone interact. energy: -0.682 local terms energy: -172.618786 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -234.706954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.706954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.706954 (E_RNA) where: Base-Base interactions energy: -100.428 where: short stacking energy: -77.762 Base-Backbone interact. energy: 3.289 local terms energy: -137.568115 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: 6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -326.368166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.368166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.368166 (E_RNA) where: Base-Base interactions energy: -173.610 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.434 local terms energy: -152.323868 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -946.736359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.736359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.736359 (E_RNA) where: Base-Base interactions energy: -658.216 where: short stacking energy: -296.156 Base-Backbone interact. energy: -0.777 local terms energy: -287.743331 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -55.795 flat angles C4'-P-C4' energy: -59.325 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -87.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -907.492672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.492672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.492672 (E_RNA) where: Base-Base interactions energy: -641.415 where: short stacking energy: -261.177 Base-Backbone interact. energy: -2.284 local terms energy: -263.794076 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -73.031 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: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -870.466105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.466105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.466105 (E_RNA) where: Base-Base interactions energy: -597.540 where: short stacking energy: -251.468 Base-Backbone interact. energy: -0.049 local terms energy: -272.877251 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -55.516 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -73.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -832.420211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.420211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.420211 (E_RNA) where: Base-Base interactions energy: -558.758 where: short stacking energy: -235.664 Base-Backbone interact. energy: -0.756 local terms energy: -272.906185 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -51.470 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -71.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -857.203500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.203500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.203500 (E_RNA) where: Base-Base interactions energy: -604.052 where: short stacking energy: -255.617 Base-Backbone interact. energy: -1.307 local terms energy: -251.844052 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -69.652 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: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -755.684527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.684527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.684527 (E_RNA) where: Base-Base interactions energy: -522.621 where: short stacking energy: -215.813 Base-Backbone interact. energy: -0.620 local terms energy: -232.443660 where: bonds (distance) C4'-P energy: -53.642 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -460.329850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.329850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.329850 (E_RNA) where: Base-Base interactions energy: -269.818 where: short stacking energy: -135.328 Base-Backbone interact. energy: 4.531 local terms energy: -195.042838 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -349.056436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.056436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.056436 (E_RNA) where: Base-Base interactions energy: -167.926 where: short stacking energy: -91.845 Base-Backbone interact. energy: -1.833 local terms energy: -179.297061 where: bonds (distance) C4'-P energy: -51.460 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -326.528990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.528990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.528990 (E_RNA) where: Base-Base interactions energy: -160.811 where: short stacking energy: -92.939 Base-Backbone interact. energy: 0.853 local terms energy: -166.570630 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -217.407463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.407463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.407463 (E_RNA) where: Base-Base interactions energy: -78.361 where: short stacking energy: -53.893 Base-Backbone interact. energy: -0.837 local terms energy: -138.210103 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: 13.600 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: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -951.292901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.292901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.292901 (E_RNA) where: Base-Base interactions energy: -664.138 where: short stacking energy: -292.368 Base-Backbone interact. energy: -0.438 local terms energy: -286.716410 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -58.468 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -88.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -900.089134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.089134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.089134 (E_RNA) where: Base-Base interactions energy: -626.499 where: short stacking energy: -257.158 Base-Backbone interact. energy: -0.177 local terms energy: -273.413373 where: bonds (distance) C4'-P energy: -57.325 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -77.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -885.780660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.780660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.780660 (E_RNA) where: Base-Base interactions energy: -621.332 where: short stacking energy: -254.749 Base-Backbone interact. energy: -0.259 local terms energy: -264.190226 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -58.586 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -73.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -849.373699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.373699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.373699 (E_RNA) where: Base-Base interactions energy: -604.132 where: short stacking energy: -233.134 Base-Backbone interact. energy: -2.911 local terms energy: -242.330863 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -67.493 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: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -851.569157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.569157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.569157 (E_RNA) where: Base-Base interactions energy: -586.240 where: short stacking energy: -246.542 Base-Backbone interact. energy: 0.334 local terms energy: -265.663009 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -86.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -747.621828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.621828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.621828 (E_RNA) where: Base-Base interactions energy: -504.884 where: short stacking energy: -219.423 Base-Backbone interact. energy: -0.610 local terms energy: -242.127366 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -30.569 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: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -448.422593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.422593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.422593 (E_RNA) where: Base-Base interactions energy: -267.400 where: short stacking energy: -118.814 Base-Backbone interact. energy: -0.590 local terms energy: -180.432007 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -17.925 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: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -344.916314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.916314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.916314 (E_RNA) where: Base-Base interactions energy: -172.060 where: short stacking energy: -94.780 Base-Backbone interact. energy: -1.163 local terms energy: -171.693463 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -290.178401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.178401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.178401 (E_RNA) where: Base-Base interactions energy: -129.286 where: short stacking energy: -88.824 Base-Backbone interact. energy: -0.686 local terms energy: -160.205622 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: 1.671 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: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -223.097415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.097415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.097415 (E_RNA) where: Base-Base interactions energy: -72.005 where: short stacking energy: -70.126 Base-Backbone interact. energy: 1.077 local terms energy: -152.168832 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -0.502 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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -938.801269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.801269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.801269 (E_RNA) where: Base-Base interactions energy: -645.421 where: short stacking energy: -283.967 Base-Backbone interact. energy: -0.754 local terms energy: -292.625393 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -88.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -901.734294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.734294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.734294 (E_RNA) where: Base-Base interactions energy: -629.921 where: short stacking energy: -255.945 Base-Backbone interact. energy: -0.150 local terms energy: -271.663530 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -59.204 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -76.449 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: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -906.893900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.893900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.893900 (E_RNA) where: Base-Base interactions energy: -629.598 where: short stacking energy: -245.965 Base-Backbone interact. energy: -2.192 local terms energy: -275.103480 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -868.923329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.923329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.923329 (E_RNA) where: Base-Base interactions energy: -585.638 where: short stacking energy: -239.111 Base-Backbone interact. energy: -1.388 local terms energy: -281.897464 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -58.875 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -70.513 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: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -841.786049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.786049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.786049 (E_RNA) where: Base-Base interactions energy: -569.522 where: short stacking energy: -252.029 Base-Backbone interact. energy: 0.755 local terms energy: -273.018806 where: bonds (distance) C4'-P energy: -54.321 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -85.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -750.605416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.605416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.605416 (E_RNA) where: Base-Base interactions energy: -515.846 where: short stacking energy: -211.795 Base-Backbone interact. energy: -1.864 local terms energy: -232.894878 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -60.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -396.581762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.581762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.581762 (E_RNA) where: Base-Base interactions energy: -215.398 where: short stacking energy: -105.680 Base-Backbone interact. energy: 1.019 local terms energy: -182.202820 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -364.495300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.495300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.495300 (E_RNA) where: Base-Base interactions energy: -191.701 where: short stacking energy: -114.837 Base-Backbone interact. energy: -1.094 local terms energy: -171.700801 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -14.127 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: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -340.168106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.168106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.168106 (E_RNA) where: Base-Base interactions energy: -184.030 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.877 local terms energy: -155.261089 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -257.190233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.190233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.190233 (E_RNA) where: Base-Base interactions energy: -95.119 where: short stacking energy: -65.093 Base-Backbone interact. energy: -2.866 local terms energy: -159.204427 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: 9.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -937.319218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.319218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.319218 (E_RNA) where: Base-Base interactions energy: -647.170 where: short stacking energy: -278.279 Base-Backbone interact. energy: -0.477 local terms energy: -289.671367 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -55.601 flat angles P-C4'-P energy: -40.388 tors. eta vs tors. theta energy: -89.899 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: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -897.746332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.746332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.746332 (E_RNA) where: Base-Base interactions energy: -622.184 where: short stacking energy: -251.406 Base-Backbone interact. energy: -0.299 local terms energy: -275.263500 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -76.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -906.212800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.212800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.212800 (E_RNA) where: Base-Base interactions energy: -624.735 where: short stacking energy: -251.947 Base-Backbone interact. energy: -0.522 local terms energy: -280.955564 where: bonds (distance) C4'-P energy: -56.262 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -70.875 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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -847.378365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.378365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.378365 (E_RNA) where: Base-Base interactions energy: -585.608 where: short stacking energy: -240.662 Base-Backbone interact. energy: -0.129 local terms energy: -261.640803 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -75.119 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -822.977087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.977087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.977087 (E_RNA) where: Base-Base interactions energy: -568.753 where: short stacking energy: -229.329 Base-Backbone interact. energy: -0.787 local terms energy: -253.437487 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -67.199 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: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -716.396291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.396291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.396291 (E_RNA) where: Base-Base interactions energy: -493.278 where: short stacking energy: -189.541 Base-Backbone interact. energy: -1.796 local terms energy: -221.321563 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -48.001 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -54.752 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: -418.196498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.196498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.196498 (E_RNA) where: Base-Base interactions energy: -239.976 where: short stacking energy: -126.080 Base-Backbone interact. energy: 0.029 local terms energy: -178.249265 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -24.436 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: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -359.350812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.350812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.350812 (E_RNA) where: Base-Base interactions energy: -182.170 where: short stacking energy: -107.319 Base-Backbone interact. energy: -1.274 local terms energy: -175.906589 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -10.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -336.709697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.709697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.709697 (E_RNA) where: Base-Base interactions energy: -172.769 where: short stacking energy: -91.857 Base-Backbone interact. energy: 0.793 local terms energy: -164.734366 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -10.684 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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -254.183305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.183305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.183305 (E_RNA) where: Base-Base interactions energy: -104.016 where: short stacking energy: -66.469 Base-Backbone interact. energy: -1.896 local terms energy: -148.272144 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: 5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -951.056962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.056962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.056962 (E_RNA) where: Base-Base interactions energy: -647.567 where: short stacking energy: -284.367 Base-Backbone interact. energy: -0.988 local terms energy: -302.501936 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -93.350 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: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -906.677740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.677740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.677740 (E_RNA) where: Base-Base interactions energy: -621.777 where: short stacking energy: -254.555 Base-Backbone interact. energy: -1.284 local terms energy: -283.617296 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -48.241 tors. eta vs tors. theta energy: -77.719 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -903.912753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.912753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.912753 (E_RNA) where: Base-Base interactions energy: -643.932 where: short stacking energy: -256.678 Base-Backbone interact. energy: -0.287 local terms energy: -259.693651 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -71.254 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: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -824.327693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.327693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.327693 (E_RNA) where: Base-Base interactions energy: -557.543 where: short stacking energy: -222.766 Base-Backbone interact. energy: 1.550 local terms energy: -268.334378 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -75.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -821.057615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.057615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.057615 (E_RNA) where: Base-Base interactions energy: -589.893 where: short stacking energy: -250.339 Base-Backbone interact. energy: 0.703 local terms energy: -231.867917 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -68.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -760.662580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.662580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.662580 (E_RNA) where: Base-Base interactions energy: -524.460 where: short stacking energy: -206.290 Base-Backbone interact. energy: -1.062 local terms energy: -235.141157 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -51.656 flat angles C4'-P-C4' energy: -51.683 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -403.275462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.275462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.275462 (E_RNA) where: Base-Base interactions energy: -232.973 where: short stacking energy: -113.727 Base-Backbone interact. energy: -0.934 local terms energy: -169.368658 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -410.157589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.157589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.157589 (E_RNA) where: Base-Base interactions energy: -234.298 where: short stacking energy: -111.032 Base-Backbone interact. energy: -0.287 local terms energy: -175.572122 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -325.704680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.704680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.704680 (E_RNA) where: Base-Base interactions energy: -163.763 where: short stacking energy: -94.290 Base-Backbone interact. energy: 0.061 local terms energy: -162.002823 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -3.857 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: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -223.539146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.539146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.539146 (E_RNA) where: Base-Base interactions energy: -86.842 where: short stacking energy: -68.935 Base-Backbone interact. energy: 4.121 local terms energy: -140.818647 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -1.361 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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -920.801042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.801042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.801042 (E_RNA) where: Base-Base interactions energy: -634.582 where: short stacking energy: -289.862 Base-Backbone interact. energy: -0.284 local terms energy: -285.934629 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -62.815 flat angles P-C4'-P energy: -43.826 tors. eta vs tors. theta energy: -91.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -916.591607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.591607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.591607 (E_RNA) where: Base-Base interactions energy: -640.627 where: short stacking energy: -246.825 Base-Backbone interact. energy: -2.469 local terms energy: -273.495754 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -51.577 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -48.514 tors. eta vs tors. theta energy: -67.155 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: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -888.061773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.061773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.061773 (E_RNA) where: Base-Base interactions energy: -631.571 where: short stacking energy: -248.197 Base-Backbone interact. energy: -0.254 local terms energy: -256.236620 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -39.911 tors. eta vs tors. theta energy: -73.819 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: 475 Temperature: 1.050000 Total energy: -833.724828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.724828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.724828 (E_RNA) where: Base-Base interactions energy: -574.810 where: short stacking energy: -229.482 Base-Backbone interact. energy: -1.182 local terms energy: -257.732549 where: bonds (distance) C4'-P energy: -55.834 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -58.263 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -71.385 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: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -825.960691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.960691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.960691 (E_RNA) where: Base-Base interactions energy: -562.462 where: short stacking energy: -230.693 Base-Backbone interact. energy: -0.307 local terms energy: -263.191448 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -80.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -733.823062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.823062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.823062 (E_RNA) where: Base-Base interactions energy: -519.329 where: short stacking energy: -208.424 Base-Backbone interact. energy: -1.865 local terms energy: -212.629602 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -465.603864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.603864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.603864 (E_RNA) where: Base-Base interactions energy: -265.713 where: short stacking energy: -139.684 Base-Backbone interact. energy: -0.803 local terms energy: -199.088650 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -37.343 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: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -418.413152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.413152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.413152 (E_RNA) where: Base-Base interactions energy: -232.833 where: short stacking energy: -111.711 Base-Backbone interact. energy: 3.005 local terms energy: -188.584749 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -372.965181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.965181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.965181 (E_RNA) where: Base-Base interactions energy: -192.248 where: short stacking energy: -106.829 Base-Backbone interact. energy: -1.665 local terms energy: -179.052177 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -33.502 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: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -226.163428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.163428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.163428 (E_RNA) where: Base-Base interactions energy: -70.060 where: short stacking energy: -63.297 Base-Backbone interact. energy: -0.036 local terms energy: -156.067887 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -22.837 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: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -958.303094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.303094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.303094 (E_RNA) where: Base-Base interactions energy: -670.312 where: short stacking energy: -275.306 Base-Backbone interact. energy: -0.925 local terms energy: -287.065586 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -62.663 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -76.295 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -920.886196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.886196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.886196 (E_RNA) where: Base-Base interactions energy: -631.926 where: short stacking energy: -286.653 Base-Backbone interact. energy: -1.711 local terms energy: -287.248650 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -89.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -898.374741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.374741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.374741 (E_RNA) where: Base-Base interactions energy: -636.214 where: short stacking energy: -259.090 Base-Backbone interact. energy: -0.972 local terms energy: -261.188787 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -75.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -860.483331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.483331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.483331 (E_RNA) where: Base-Base interactions energy: -600.474 where: short stacking energy: -253.843 Base-Backbone interact. energy: -1.730 local terms energy: -258.279179 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -59.547 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -72.171 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: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -798.726608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.726608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.726608 (E_RNA) where: Base-Base interactions energy: -541.663 where: short stacking energy: -249.060 Base-Backbone interact. energy: -0.159 local terms energy: -256.904904 where: bonds (distance) C4'-P energy: -46.201 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -74.575 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: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -751.567776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.567776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.567776 (E_RNA) where: Base-Base interactions energy: -513.313 where: short stacking energy: -214.833 Base-Backbone interact. energy: -2.299 local terms energy: -235.955062 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -57.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -461.235482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.235482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.235482 (E_RNA) where: Base-Base interactions energy: -269.038 where: short stacking energy: -140.472 Base-Backbone interact. energy: 0.661 local terms energy: -192.857788 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -31.183 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: 476 Temperature: 1.250000 Total energy: -422.419504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.419504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.419504 (E_RNA) where: Base-Base interactions energy: -246.047 where: short stacking energy: -133.017 Base-Backbone interact. energy: -0.053 local terms energy: -176.319022 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -321.879774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.879774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.879774 (E_RNA) where: Base-Base interactions energy: -156.336 where: short stacking energy: -94.903 Base-Backbone interact. energy: 0.817 local terms energy: -166.361381 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -10.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -231.348212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.348212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.348212 (E_RNA) where: Base-Base interactions energy: -98.448 where: short stacking energy: -82.827 Base-Backbone interact. energy: -0.140 local terms energy: -132.760230 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -1.316 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: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -933.933779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.933779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.933779 (E_RNA) where: Base-Base interactions energy: -656.304 where: short stacking energy: -275.452 Base-Backbone interact. energy: -2.022 local terms energy: -275.608176 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -79.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -943.337073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.337073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.337073 (E_RNA) where: Base-Base interactions energy: -641.343 where: short stacking energy: -273.081 Base-Backbone interact. energy: -0.334 local terms energy: -301.660074 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -59.230 flat angles C4'-P-C4' energy: -63.291 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -91.107 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: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -908.695545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.695545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.695545 (E_RNA) where: Base-Base interactions energy: -647.807 where: short stacking energy: -255.215 Base-Backbone interact. energy: -0.513 local terms energy: -260.375977 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -74.804 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: 477 Temperature: 1.050000 Total energy: -834.663991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.663991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.663991 (E_RNA) where: Base-Base interactions energy: -584.167 where: short stacking energy: -243.894 Base-Backbone interact. energy: -0.688 local terms energy: -249.809260 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -59.495 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -802.235406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.235406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.235406 (E_RNA) where: Base-Base interactions energy: -532.716 where: short stacking energy: -229.230 Base-Backbone interact. energy: 5.092 local terms energy: -274.611450 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -59.155 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -76.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -754.318939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.318939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.318939 (E_RNA) where: Base-Base interactions energy: -504.821 where: short stacking energy: -202.125 Base-Backbone interact. energy: 0.145 local terms energy: -249.643347 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -459.910101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.910101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.910101 (E_RNA) where: Base-Base interactions energy: -282.660 where: short stacking energy: -129.167 Base-Backbone interact. energy: -0.380 local terms energy: -176.869956 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -53.431 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -23.330 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: 477 Temperature: 1.250000 Total energy: -401.413089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.413089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.413089 (E_RNA) where: Base-Base interactions energy: -223.390 where: short stacking energy: -110.533 Base-Backbone interact. energy: 0.310 local terms energy: -178.332904 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -42.024 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -314.416131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.416131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.416131 (E_RNA) where: Base-Base interactions energy: -150.002 where: short stacking energy: -88.673 Base-Backbone interact. energy: -0.909 local terms energy: -163.505398 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -58.978 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -4.126 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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -215.216510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.216510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.216510 (E_RNA) where: Base-Base interactions energy: -71.526 where: short stacking energy: -70.693 Base-Backbone interact. energy: -0.061 local terms energy: -143.628766 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -962.091401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.091401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.091401 (E_RNA) where: Base-Base interactions energy: -658.070 where: short stacking energy: -280.841 Base-Backbone interact. energy: -1.068 local terms energy: -302.953217 where: bonds (distance) C4'-P energy: -53.064 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -89.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -921.782840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.782840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.782840 (E_RNA) where: Base-Base interactions energy: -649.099 where: short stacking energy: -264.428 Base-Backbone interact. energy: -1.614 local terms energy: -271.070063 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -82.089 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: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -908.577119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.577119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.577119 (E_RNA) where: Base-Base interactions energy: -641.008 where: short stacking energy: -269.211 Base-Backbone interact. energy: -0.162 local terms energy: -267.406775 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -77.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -871.951753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.951753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.951753 (E_RNA) where: Base-Base interactions energy: -601.987 where: short stacking energy: -244.296 Base-Backbone interact. energy: 0.000 local terms energy: -269.964826 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -54.495 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -73.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -779.667759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.667759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.667759 (E_RNA) where: Base-Base interactions energy: -515.855 where: short stacking energy: -218.475 Base-Backbone interact. energy: -1.110 local terms energy: -262.702412 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -42.682 tors. eta vs tors. theta energy: -64.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -777.069706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.069706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.069706 (E_RNA) where: Base-Base interactions energy: -530.652 where: short stacking energy: -234.302 Base-Backbone interact. energy: -1.096 local terms energy: -245.322112 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -70.497 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: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -485.185082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.185082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.185082 (E_RNA) where: Base-Base interactions energy: -275.425 where: short stacking energy: -130.305 Base-Backbone interact. energy: -0.719 local terms energy: -209.041158 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -407.276401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.276401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.276401 (E_RNA) where: Base-Base interactions energy: -234.108 where: short stacking energy: -109.971 Base-Backbone interact. energy: 1.208 local terms energy: -174.376757 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -322.821242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.821242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.821242 (E_RNA) where: Base-Base interactions energy: -182.299 where: short stacking energy: -90.874 Base-Backbone interact. energy: -0.551 local terms energy: -139.970506 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: 10.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -231.074860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.074860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.074860 (E_RNA) where: Base-Base interactions energy: -84.446 where: short stacking energy: -70.803 Base-Backbone interact. energy: 0.424 local terms energy: -147.053192 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -959.758718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.758718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.758718 (E_RNA) where: Base-Base interactions energy: -666.706 where: short stacking energy: -283.978 Base-Backbone interact. energy: -1.219 local terms energy: -291.833680 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -90.755 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: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -933.289723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.289723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.289723 (E_RNA) where: Base-Base interactions energy: -661.350 where: short stacking energy: -258.106 Base-Backbone interact. energy: -0.256 local terms energy: -271.683321 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -79.034 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: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -905.999450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.999450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.999450 (E_RNA) where: Base-Base interactions energy: -637.228 where: short stacking energy: -273.970 Base-Backbone interact. energy: -1.235 local terms energy: -267.536071 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -39.336 tors. eta vs tors. theta energy: -82.814 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: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -854.958282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.958282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.958282 (E_RNA) where: Base-Base interactions energy: -599.717 where: short stacking energy: -234.311 Base-Backbone interact. energy: -2.059 local terms energy: -253.182798 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -795.996277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.996277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.996277 (E_RNA) where: Base-Base interactions energy: -541.725 where: short stacking energy: -226.557 Base-Backbone interact. energy: 1.058 local terms energy: -255.329739 where: bonds (distance) C4'-P energy: -48.548 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -61.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -735.476895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.476895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.476895 (E_RNA) where: Base-Base interactions energy: -483.681 where: short stacking energy: -209.372 Base-Backbone interact. energy: -0.804 local terms energy: -250.992562 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -48.811 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -465.593616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.593616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.593616 (E_RNA) where: Base-Base interactions energy: -271.606 where: short stacking energy: -135.520 Base-Backbone interact. energy: -0.705 local terms energy: -193.282509 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -410.205128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.205128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.205128 (E_RNA) where: Base-Base interactions energy: -234.213 where: short stacking energy: -122.577 Base-Backbone interact. energy: -1.461 local terms energy: -174.531178 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -326.469545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.469545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.469545 (E_RNA) where: Base-Base interactions energy: -170.856 where: short stacking energy: -97.574 Base-Backbone interact. energy: -1.011 local terms energy: -154.603016 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -7.973 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: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -228.082324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.082324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.082324 (E_RNA) where: Base-Base interactions energy: -94.857 where: short stacking energy: -77.526 Base-Backbone interact. energy: 0.947 local terms energy: -134.172716 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: 3.177 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: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -954.384116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.384116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.384116 (E_RNA) where: Base-Base interactions energy: -655.368 where: short stacking energy: -286.429 Base-Backbone interact. energy: -0.119 local terms energy: -298.897439 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -63.241 flat angles P-C4'-P energy: -47.814 tors. eta vs tors. theta energy: -89.508 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: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -920.070253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.070253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.070253 (E_RNA) where: Base-Base interactions energy: -661.238 where: short stacking energy: -246.382 Base-Backbone interact. energy: -0.328 local terms energy: -258.504019 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -74.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -917.494384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.494384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.494384 (E_RNA) where: Base-Base interactions energy: -639.028 where: short stacking energy: -263.961 Base-Backbone interact. energy: -0.587 local terms energy: -277.880058 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -77.259 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: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -836.633076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.633076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.633076 (E_RNA) where: Base-Base interactions energy: -589.684 where: short stacking energy: -232.791 Base-Backbone interact. energy: -2.089 local terms energy: -244.859935 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -64.628 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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -757.491008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.491008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.491008 (E_RNA) where: Base-Base interactions energy: -511.917 where: short stacking energy: -217.356 Base-Backbone interact. energy: -1.434 local terms energy: -244.140085 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -49.543 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -65.831 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: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -732.613605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.613605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.613605 (E_RNA) where: Base-Base interactions energy: -503.688 where: short stacking energy: -215.163 Base-Backbone interact. energy: -0.093 local terms energy: -228.832331 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -31.591 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: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -464.455604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.455604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.455604 (E_RNA) where: Base-Base interactions energy: -276.598 where: short stacking energy: -120.484 Base-Backbone interact. energy: -2.108 local terms energy: -185.749419 where: bonds (distance) C4'-P energy: -49.615 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -44.531 flat angles P-C4'-P energy: -22.048 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: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -403.846790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.846790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.846790 (E_RNA) where: Base-Base interactions energy: -244.232 where: short stacking energy: -130.417 Base-Backbone interact. energy: -1.696 local terms energy: -157.918431 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -46.241 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -314.271599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.271599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.271599 (E_RNA) where: Base-Base interactions energy: -155.576 where: short stacking energy: -103.717 Base-Backbone interact. energy: 1.209 local terms energy: -159.904880 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -10.904 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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -213.440311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.440311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.440311 (E_RNA) where: Base-Base interactions energy: -72.551 where: short stacking energy: -45.717 Base-Backbone interact. energy: 0.018 local terms energy: -140.906903 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: 10.955 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: 481 Temperature: 0.900000 Total energy: -955.068859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.068859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.068859 (E_RNA) where: Base-Base interactions energy: -681.726 where: short stacking energy: -292.247 Base-Backbone interact. energy: 0.429 local terms energy: -273.771125 where: bonds (distance) C4'-P energy: -55.254 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -86.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -920.869160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.869160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.869160 (E_RNA) where: Base-Base interactions energy: -632.996 where: short stacking energy: -268.340 Base-Backbone interact. energy: 0.062 local terms energy: -287.934975 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -53.876 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -82.928 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: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -889.898990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.898990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.898990 (E_RNA) where: Base-Base interactions energy: -618.702 where: short stacking energy: -258.016 Base-Backbone interact. energy: -0.135 local terms energy: -271.061402 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -72.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -821.464763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.464763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.464763 (E_RNA) where: Base-Base interactions energy: -577.723 where: short stacking energy: -228.603 Base-Backbone interact. energy: -1.910 local terms energy: -241.832006 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -735.340765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.340765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.340765 (E_RNA) where: Base-Base interactions energy: -501.647 where: short stacking energy: -198.144 Base-Backbone interact. energy: -1.132 local terms energy: -232.562366 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -34.582 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: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -736.632035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.632035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.632035 (E_RNA) where: Base-Base interactions energy: -494.964 where: short stacking energy: -202.244 Base-Backbone interact. energy: -0.959 local terms energy: -240.709097 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -63.128 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -472.615700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.615700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.615700 (E_RNA) where: Base-Base interactions energy: -273.835 where: short stacking energy: -135.651 Base-Backbone interact. energy: 0.901 local terms energy: -199.681541 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -53.465 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -35.462 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: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -395.187251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.187251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.187251 (E_RNA) where: Base-Base interactions energy: -208.933 where: short stacking energy: -119.382 Base-Backbone interact. energy: 0.713 local terms energy: -186.967823 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -55.158 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -340.315762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.315762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.315762 (E_RNA) where: Base-Base interactions energy: -170.659 where: short stacking energy: -99.982 Base-Backbone interact. energy: -1.028 local terms energy: -168.629070 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -15.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -246.625897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.625897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.625897 (E_RNA) where: Base-Base interactions energy: -90.504 where: short stacking energy: -64.124 Base-Backbone interact. energy: -0.802 local terms energy: -155.320081 where: bonds (distance) C4'-P energy: -52.951 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: 4.806 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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -943.197558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.197558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.197558 (E_RNA) where: Base-Base interactions energy: -659.933 where: short stacking energy: -282.890 Base-Backbone interact. energy: -0.564 local terms energy: -282.700859 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -64.463 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -85.244 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: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -910.051728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.051728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.051728 (E_RNA) where: Base-Base interactions energy: -630.938 where: short stacking energy: -264.684 Base-Backbone interact. energy: -1.195 local terms energy: -277.918391 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -76.913 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: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -896.081979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.081979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.081979 (E_RNA) where: Base-Base interactions energy: -634.255 where: short stacking energy: -253.138 Base-Backbone interact. energy: 0.974 local terms energy: -262.800921 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -79.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -850.870826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.870826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.870826 (E_RNA) where: Base-Base interactions energy: -594.417 where: short stacking energy: -236.119 Base-Backbone interact. energy: -0.908 local terms energy: -255.545587 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -71.561 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: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -760.554613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.554613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.554613 (E_RNA) where: Base-Base interactions energy: -530.981 where: short stacking energy: -217.796 Base-Backbone interact. energy: -0.644 local terms energy: -228.929438 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -57.522 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -54.044 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: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -766.231793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.231793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.231793 (E_RNA) where: Base-Base interactions energy: -520.618 where: short stacking energy: -224.146 Base-Backbone interact. energy: 0.278 local terms energy: -245.891863 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -66.290 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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -471.704548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.704548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.704548 (E_RNA) where: Base-Base interactions energy: -277.866 where: short stacking energy: -140.860 Base-Backbone interact. energy: 0.060 local terms energy: -193.898504 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -22.236 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: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -355.202036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.202036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.202036 (E_RNA) where: Base-Base interactions energy: -193.952 where: short stacking energy: -130.347 Base-Backbone interact. energy: -0.783 local terms energy: -160.467168 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -320.884924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.884924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.884924 (E_RNA) where: Base-Base interactions energy: -175.452 where: short stacking energy: -110.265 Base-Backbone interact. energy: 0.160 local terms energy: -145.593245 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -230.955228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.955228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.955228 (E_RNA) where: Base-Base interactions energy: -85.619 where: short stacking energy: -60.190 Base-Backbone interact. energy: 1.337 local terms energy: -146.673750 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -22.925 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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -946.485695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.485695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.485695 (E_RNA) where: Base-Base interactions energy: -655.519 where: short stacking energy: -285.408 Base-Backbone interact. energy: 0.076 local terms energy: -291.042785 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -39.852 tors. eta vs tors. theta energy: -87.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -924.500833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.500833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.500833 (E_RNA) where: Base-Base interactions energy: -642.922 where: short stacking energy: -263.925 Base-Backbone interact. energy: -1.298 local terms energy: -280.281588 where: bonds (distance) C4'-P energy: -49.032 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -895.177122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.177122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.177122 (E_RNA) where: Base-Base interactions energy: -638.322 where: short stacking energy: -258.619 Base-Backbone interact. energy: -0.177 local terms energy: -256.677969 where: bonds (distance) C4'-P energy: -45.113 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -78.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -854.952116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.952116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.952116 (E_RNA) where: Base-Base interactions energy: -605.838 where: short stacking energy: -256.528 Base-Backbone interact. energy: -0.837 local terms energy: -248.277212 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -72.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -802.805394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.805394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.805394 (E_RNA) where: Base-Base interactions energy: -568.379 where: short stacking energy: -213.710 Base-Backbone interact. energy: -1.167 local terms energy: -233.258961 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -791.436712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.436712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.436712 (E_RNA) where: Base-Base interactions energy: -528.110 where: short stacking energy: -228.867 Base-Backbone interact. energy: -1.181 local terms energy: -262.145715 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -70.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -434.256735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.256735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.256735 (E_RNA) where: Base-Base interactions energy: -259.460 where: short stacking energy: -135.494 Base-Backbone interact. energy: -1.938 local terms energy: -172.858346 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -369.657152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.657152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.657152 (E_RNA) where: Base-Base interactions energy: -205.768 where: short stacking energy: -114.571 Base-Backbone interact. energy: -0.928 local terms energy: -162.961106 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -337.258475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.258475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.258475 (E_RNA) where: Base-Base interactions energy: -162.963 where: short stacking energy: -80.672 Base-Backbone interact. energy: 0.030 local terms energy: -174.325319 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -239.764320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.764320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.764320 (E_RNA) where: Base-Base interactions energy: -103.313 where: short stacking energy: -76.749 Base-Backbone interact. energy: -0.970 local terms energy: -135.481366 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -951.885774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.885774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.885774 (E_RNA) where: Base-Base interactions energy: -666.195 where: short stacking energy: -263.797 Base-Backbone interact. energy: -1.369 local terms energy: -284.321486 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -45.029 tors. eta vs tors. theta energy: -76.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -918.960947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.960947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.960947 (E_RNA) where: Base-Base interactions energy: -637.470 where: short stacking energy: -272.983 Base-Backbone interact. energy: -1.321 local terms energy: -280.170405 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -87.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -904.181644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.181644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.181644 (E_RNA) where: Base-Base interactions energy: -632.021 where: short stacking energy: -247.193 Base-Backbone interact. energy: -0.738 local terms energy: -271.423390 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -78.407 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: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -832.635148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.635148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.635148 (E_RNA) where: Base-Base interactions energy: -593.166 where: short stacking energy: -257.740 Base-Backbone interact. energy: -1.057 local terms energy: -238.412887 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -70.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -779.241592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.241592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.241592 (E_RNA) where: Base-Base interactions energy: -547.050 where: short stacking energy: -218.177 Base-Backbone interact. energy: -1.637 local terms energy: -230.554474 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -775.204456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.204456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.204456 (E_RNA) where: Base-Base interactions energy: -537.121 where: short stacking energy: -238.782 Base-Backbone interact. energy: 0.661 local terms energy: -238.744593 where: bonds (distance) C4'-P energy: -38.496 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -76.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -441.714815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.714815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.714815 (E_RNA) where: Base-Base interactions energy: -264.286 where: short stacking energy: -129.652 Base-Backbone interact. energy: -1.132 local terms energy: -176.296767 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -368.333323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.333323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.333323 (E_RNA) where: Base-Base interactions energy: -206.283 where: short stacking energy: -101.909 Base-Backbone interact. energy: 1.377 local terms energy: -163.426618 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -344.977112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.977112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.977112 (E_RNA) where: Base-Base interactions energy: -186.234 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.958 local terms energy: -157.785368 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -231.143544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.143544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.143544 (E_RNA) where: Base-Base interactions energy: -76.617 where: short stacking energy: -47.946 Base-Backbone interact. energy: -0.561 local terms energy: -153.965240 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -54.200 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: 6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -946.769371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.769371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.769371 (E_RNA) where: Base-Base interactions energy: -664.549 where: short stacking energy: -262.366 Base-Backbone interact. energy: -2.376 local terms energy: -279.844177 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -56.218 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -81.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -909.590374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.590374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.590374 (E_RNA) where: Base-Base interactions energy: -628.149 where: short stacking energy: -254.034 Base-Backbone interact. energy: -0.614 local terms energy: -280.827484 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -64.272 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -76.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -912.302413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.302413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.302413 (E_RNA) where: Base-Base interactions energy: -627.081 where: short stacking energy: -280.157 Base-Backbone interact. energy: 1.600 local terms energy: -286.821713 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -66.237 flat angles P-C4'-P energy: -40.214 tors. eta vs tors. theta energy: -87.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -790.692642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.692642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.692642 (E_RNA) where: Base-Base interactions energy: -532.416 where: short stacking energy: -230.027 Base-Backbone interact. energy: 0.562 local terms energy: -258.839148 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -71.870 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: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -777.386916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.386916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.386916 (E_RNA) where: Base-Base interactions energy: -537.957 where: short stacking energy: -229.600 Base-Backbone interact. energy: -1.720 local terms energy: -237.709562 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -771.155686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.155686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.155686 (E_RNA) where: Base-Base interactions energy: -523.988 where: short stacking energy: -223.176 Base-Backbone interact. energy: -0.270 local terms energy: -246.897311 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -35.360 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: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -419.246107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.246107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.246107 (E_RNA) where: Base-Base interactions energy: -218.933 where: short stacking energy: -111.081 Base-Backbone interact. energy: -1.173 local terms energy: -199.140620 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -13.721 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: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -423.951363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.951363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.951363 (E_RNA) where: Base-Base interactions energy: -239.483 where: short stacking energy: -108.202 Base-Backbone interact. energy: 0.430 local terms energy: -184.898294 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -11.982 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: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -356.418152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.418152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.418152 (E_RNA) where: Base-Base interactions energy: -183.245 where: short stacking energy: -106.101 Base-Backbone interact. energy: -1.060 local terms energy: -172.113017 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -31.107 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: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -204.697491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.697491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.697491 (E_RNA) where: Base-Base interactions energy: -70.477 where: short stacking energy: -69.277 Base-Backbone interact. energy: 0.589 local terms energy: -134.809859 where: bonds (distance) C4'-P energy: -50.177 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: 7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -932.622815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.622815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.622815 (E_RNA) where: Base-Base interactions energy: -663.496 where: short stacking energy: -268.794 Base-Backbone interact. energy: 2.894 local terms energy: -272.020042 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -935.474751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.474751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.474751 (E_RNA) where: Base-Base interactions energy: -662.283 where: short stacking energy: -268.895 Base-Backbone interact. energy: -0.804 local terms energy: -272.388190 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -77.600 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: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -921.950717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.950717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.950717 (E_RNA) where: Base-Base interactions energy: -639.996 where: short stacking energy: -263.804 Base-Backbone interact. energy: 0.239 local terms energy: -282.193894 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -87.027 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: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -821.994643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.994643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.994643 (E_RNA) where: Base-Base interactions energy: -569.965 where: short stacking energy: -229.048 Base-Backbone interact. energy: 0.379 local terms energy: -252.408688 where: bonds (distance) C4'-P energy: -42.149 bonds (distance) P-C4' energy: -56.915 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -64.010 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: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -779.270485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.270485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.270485 (E_RNA) where: Base-Base interactions energy: -543.407 where: short stacking energy: -233.780 Base-Backbone interact. energy: -1.188 local terms energy: -234.675787 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -53.356 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -68.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -797.844549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.844549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.844549 (E_RNA) where: Base-Base interactions energy: -562.722 where: short stacking energy: -243.624 Base-Backbone interact. energy: -1.263 local terms energy: -233.859648 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -73.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -418.144382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.144382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.144382 (E_RNA) where: Base-Base interactions energy: -249.955 where: short stacking energy: -107.980 Base-Backbone interact. energy: -1.387 local terms energy: -166.802302 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -416.410189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.410189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.410189 (E_RNA) where: Base-Base interactions energy: -249.847 where: short stacking energy: -123.611 Base-Backbone interact. energy: 3.026 local terms energy: -169.588782 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -13.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -336.370008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.370008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.370008 (E_RNA) where: Base-Base interactions energy: -181.325 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.123 local terms energy: -154.922100 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -227.272144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.272144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.272144 (E_RNA) where: Base-Base interactions energy: -72.040 where: short stacking energy: -50.436 Base-Backbone interact. energy: -0.932 local terms energy: -154.300628 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: 9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -944.629485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.629485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.629485 (E_RNA) where: Base-Base interactions energy: -670.155 where: short stacking energy: -259.132 Base-Backbone interact. energy: -0.148 local terms energy: -274.326528 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -79.020 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: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -929.406104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.406104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.406104 (E_RNA) where: Base-Base interactions energy: -653.857 where: short stacking energy: -259.573 Base-Backbone interact. energy: -1.398 local terms energy: -274.151643 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -45.690 tors. eta vs tors. theta energy: -75.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -892.959223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.959223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.959223 (E_RNA) where: Base-Base interactions energy: -627.470 where: short stacking energy: -282.675 Base-Backbone interact. energy: -0.358 local terms energy: -265.131037 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -52.482 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -89.440 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: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -828.885407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.885407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.885407 (E_RNA) where: Base-Base interactions energy: -581.004 where: short stacking energy: -234.450 Base-Backbone interact. energy: -0.575 local terms energy: -247.306163 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -70.404 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: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -729.508186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.508186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.508186 (E_RNA) where: Base-Base interactions energy: -506.614 where: short stacking energy: -211.559 Base-Backbone interact. energy: -2.345 local terms energy: -220.549274 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -55.548 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: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -786.677292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.677292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.677292 (E_RNA) where: Base-Base interactions energy: -538.580 where: short stacking energy: -238.619 Base-Backbone interact. energy: -0.715 local terms energy: -247.382310 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -71.719 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: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -387.815569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.815569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.815569 (E_RNA) where: Base-Base interactions energy: -212.746 where: short stacking energy: -110.052 Base-Backbone interact. energy: -1.018 local terms energy: -174.051555 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -7.901 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: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -409.694845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.694845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.694845 (E_RNA) where: Base-Base interactions energy: -222.451 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.503 local terms energy: -186.740879 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -340.018916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.018916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.018916 (E_RNA) where: Base-Base interactions energy: -186.247 where: short stacking energy: -117.398 Base-Backbone interact. energy: -0.588 local terms energy: -153.183131 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -15.762 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: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -268.135259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.135259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.135259 (E_RNA) where: Base-Base interactions energy: -103.717 where: short stacking energy: -96.069 Base-Backbone interact. energy: -0.647 local terms energy: -163.770897 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -954.512961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.512961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.512961 (E_RNA) where: Base-Base interactions energy: -686.028 where: short stacking energy: -277.548 Base-Backbone interact. energy: 0.752 local terms energy: -269.236757 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -80.223 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: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -931.462185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.462185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.462185 (E_RNA) where: Base-Base interactions energy: -649.969 where: short stacking energy: -262.928 Base-Backbone interact. energy: -0.886 local terms energy: -280.607251 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -60.196 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -74.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -895.364171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.364171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.364171 (E_RNA) where: Base-Base interactions energy: -613.848 where: short stacking energy: -266.945 Base-Backbone interact. energy: 2.423 local terms energy: -283.939312 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -89.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -834.670893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.670893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.670893 (E_RNA) where: Base-Base interactions energy: -584.956 where: short stacking energy: -241.500 Base-Backbone interact. energy: -1.230 local terms energy: -248.485647 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -40.742 tors. eta vs tors. theta energy: -65.420 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: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -790.217649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.217649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.217649 (E_RNA) where: Base-Base interactions energy: -536.186 where: short stacking energy: -221.747 Base-Backbone interact. energy: -0.522 local terms energy: -253.509637 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -63.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -747.887605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.887605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.887605 (E_RNA) where: Base-Base interactions energy: -519.334 where: short stacking energy: -211.951 Base-Backbone interact. energy: -0.105 local terms energy: -228.448174 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -61.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -388.562931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.562931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.562931 (E_RNA) where: Base-Base interactions energy: -224.804 where: short stacking energy: -127.849 Base-Backbone interact. energy: 0.585 local terms energy: -164.343501 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -382.496187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.496187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.496187 (E_RNA) where: Base-Base interactions energy: -211.509 where: short stacking energy: -110.302 Base-Backbone interact. energy: -0.644 local terms energy: -170.342962 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -249.807048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.807048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.807048 (E_RNA) where: Base-Base interactions energy: -68.157 where: short stacking energy: -66.971 Base-Backbone interact. energy: -1.049 local terms energy: -180.600951 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: 4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -341.195803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.195803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.195803 (E_RNA) where: Base-Base interactions energy: -178.843 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.567 local terms energy: -161.786203 where: bonds (distance) C4'-P energy: -52.211 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -951.456089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.456089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.456089 (E_RNA) where: Base-Base interactions energy: -673.868 where: short stacking energy: -270.759 Base-Backbone interact. energy: -1.719 local terms energy: -275.869632 where: bonds (distance) C4'-P energy: -59.718 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -38.749 tors. eta vs tors. theta energy: -82.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -922.387867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.387867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.387867 (E_RNA) where: Base-Base interactions energy: -651.217 where: short stacking energy: -258.470 Base-Backbone interact. energy: -0.731 local terms energy: -270.439730 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -40.248 tors. eta vs tors. theta energy: -75.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -880.814613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.814613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.814613 (E_RNA) where: Base-Base interactions energy: -596.714 where: short stacking energy: -271.331 Base-Backbone interact. energy: -0.502 local terms energy: -283.598464 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -51.526 flat angles C4'-P-C4' energy: -58.011 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -90.632 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: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -803.933964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.933964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.933964 (E_RNA) where: Base-Base interactions energy: -555.173 where: short stacking energy: -230.496 Base-Backbone interact. energy: -0.144 local terms energy: -248.617463 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -78.982 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: 489 Temperature: 1.100000 Total energy: -805.595494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.595494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.595494 (E_RNA) where: Base-Base interactions energy: -560.487 where: short stacking energy: -215.228 Base-Backbone interact. energy: -2.013 local terms energy: -243.095703 where: bonds (distance) C4'-P energy: -57.476 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -719.172734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.172734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.172734 (E_RNA) where: Base-Base interactions energy: -484.908 where: short stacking energy: -196.935 Base-Backbone interact. energy: -2.079 local terms energy: -232.186053 where: bonds (distance) C4'-P energy: -51.905 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -53.983 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: 489 Temperature: 1.200000 Total energy: -392.663564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.663564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.663564 (E_RNA) where: Base-Base interactions energy: -222.161 where: short stacking energy: -123.606 Base-Backbone interact. energy: 2.441 local terms energy: -172.944236 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -27.886 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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -404.014423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.014423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.014423 (E_RNA) where: Base-Base interactions energy: -229.908 where: short stacking energy: -117.942 Base-Backbone interact. energy: -0.498 local terms energy: -173.609005 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -247.662125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.662125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.662125 (E_RNA) where: Base-Base interactions energy: -93.246 where: short stacking energy: -79.112 Base-Backbone interact. energy: 3.290 local terms energy: -157.705893 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -3.596 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: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -311.311856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.311856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.311856 (E_RNA) where: Base-Base interactions energy: -167.154 where: short stacking energy: -92.216 Base-Backbone interact. energy: -0.771 local terms energy: -143.387106 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -16.666 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: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -932.406413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.406413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.406413 (E_RNA) where: Base-Base interactions energy: -651.950 where: short stacking energy: -268.236 Base-Backbone interact. energy: -0.493 local terms energy: -279.962895 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -41.984 tors. eta vs tors. theta energy: -78.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -936.153403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.153403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.153403 (E_RNA) where: Base-Base interactions energy: -656.088 where: short stacking energy: -261.913 Base-Backbone interact. energy: -0.076 local terms energy: -279.989582 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -57.166 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -79.290 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: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -881.793086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.793086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.793086 (E_RNA) where: Base-Base interactions energy: -585.391 where: short stacking energy: -265.459 Base-Backbone interact. energy: -1.909 local terms energy: -294.493811 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -89.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -821.883170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.883170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.883170 (E_RNA) where: Base-Base interactions energy: -568.678 where: short stacking energy: -240.228 Base-Backbone interact. energy: -1.615 local terms energy: -251.590023 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -70.260 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: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -820.544246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.544246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.544246 (E_RNA) where: Base-Base interactions energy: -574.240 where: short stacking energy: -234.336 Base-Backbone interact. energy: -0.437 local terms energy: -245.866722 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -71.739 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: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -727.084914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.084914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.084914 (E_RNA) where: Base-Base interactions energy: -494.117 where: short stacking energy: -209.926 Base-Backbone interact. energy: -0.153 local terms energy: -232.815440 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -34.562 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: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -438.228299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.228299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.228299 (E_RNA) where: Base-Base interactions energy: -252.901 where: short stacking energy: -127.014 Base-Backbone interact. energy: -2.205 local terms energy: -183.121726 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -20.550 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: 490 Temperature: 1.250000 Total energy: -377.107027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.107027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.107027 (E_RNA) where: Base-Base interactions energy: -204.991 where: short stacking energy: -107.057 Base-Backbone interact. energy: 0.340 local terms energy: -172.456063 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -337.543569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.543569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.543569 (E_RNA) where: Base-Base interactions energy: -179.521 where: short stacking energy: -90.632 Base-Backbone interact. energy: -0.326 local terms energy: -157.696594 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -218.906814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.906814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.906814 (E_RNA) where: Base-Base interactions energy: -68.909 where: short stacking energy: -63.494 Base-Backbone interact. energy: 1.910 local terms energy: -151.907641 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -939.614510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.614510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.614510 (E_RNA) where: Base-Base interactions energy: -652.464 where: short stacking energy: -276.435 Base-Backbone interact. energy: -1.395 local terms energy: -285.754922 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -83.098 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: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -924.402667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.402667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.402667 (E_RNA) where: Base-Base interactions energy: -648.517 where: short stacking energy: -254.764 Base-Backbone interact. energy: -0.106 local terms energy: -275.779185 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -56.779 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -78.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -891.431650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.431650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.431650 (E_RNA) where: Base-Base interactions energy: -610.926 where: short stacking energy: -259.714 Base-Backbone interact. energy: -0.682 local terms energy: -279.823582 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -82.208 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: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -843.951292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.951292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.951292 (E_RNA) where: Base-Base interactions energy: -578.717 where: short stacking energy: -243.532 Base-Backbone interact. energy: 0.341 local terms energy: -265.575180 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -80.761 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: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -798.074443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.074443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.074443 (E_RNA) where: Base-Base interactions energy: -562.133 where: short stacking energy: -230.226 Base-Backbone interact. energy: -2.385 local terms energy: -233.557054 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -58.391 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -703.969863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.969863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.969863 (E_RNA) where: Base-Base interactions energy: -469.620 where: short stacking energy: -200.594 Base-Backbone interact. energy: -1.604 local terms energy: -232.745966 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -58.421 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: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -418.054574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.054574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.054574 (E_RNA) where: Base-Base interactions energy: -236.760 where: short stacking energy: -100.636 Base-Backbone interact. energy: -0.237 local terms energy: -181.057592 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -353.947291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.947291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.947291 (E_RNA) where: Base-Base interactions energy: -168.421 where: short stacking energy: -83.614 Base-Backbone interact. energy: -1.488 local terms energy: -184.038685 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -303.066423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.066423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.066423 (E_RNA) where: Base-Base interactions energy: -156.307 where: short stacking energy: -81.105 Base-Backbone interact. energy: -2.495 local terms energy: -144.264407 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -17.544 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: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -218.468076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.468076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.468076 (E_RNA) where: Base-Base interactions energy: -65.076 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.655 local terms energy: -152.737693 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -955.355937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.355937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.355937 (E_RNA) where: Base-Base interactions energy: -670.661 where: short stacking energy: -276.375 Base-Backbone interact. energy: -1.533 local terms energy: -283.162646 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -50.998 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -81.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -912.185891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.185891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.185891 (E_RNA) where: Base-Base interactions energy: -631.347 where: short stacking energy: -260.717 Base-Backbone interact. energy: -0.815 local terms energy: -280.023463 where: bonds (distance) C4'-P energy: -53.901 bonds (distance) P-C4' energy: -49.434 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -78.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -900.134339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.134339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.134339 (E_RNA) where: Base-Base interactions energy: -625.811 where: short stacking energy: -266.927 Base-Backbone interact. energy: -0.009 local terms energy: -274.314764 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -819.926036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.926036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.926036 (E_RNA) where: Base-Base interactions energy: -561.050 where: short stacking energy: -247.417 Base-Backbone interact. energy: 2.203 local terms energy: -261.078301 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -26.695 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: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -842.564943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.564943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.564943 (E_RNA) where: Base-Base interactions energy: -586.501 where: short stacking energy: -246.695 Base-Backbone interact. energy: -1.322 local terms energy: -254.741047 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -39.042 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: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -670.939150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.939150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.939150 (E_RNA) where: Base-Base interactions energy: -457.268 where: short stacking energy: -180.862 Base-Backbone interact. energy: -2.035 local terms energy: -211.636169 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -432.711394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.711394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.711394 (E_RNA) where: Base-Base interactions energy: -251.006 where: short stacking energy: -131.826 Base-Backbone interact. energy: -0.419 local terms energy: -181.286728 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -14.395 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: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -370.689784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.689784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.689784 (E_RNA) where: Base-Base interactions energy: -203.012 where: short stacking energy: -123.002 Base-Backbone interact. energy: -1.405 local terms energy: -166.273254 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -327.717616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.717616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.717616 (E_RNA) where: Base-Base interactions energy: -163.712 where: short stacking energy: -108.043 Base-Backbone interact. energy: 2.228 local terms energy: -166.232922 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -2.683 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: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -226.403784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.403784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.403784 (E_RNA) where: Base-Base interactions energy: -80.277 where: short stacking energy: -76.013 Base-Backbone interact. energy: 3.437 local terms energy: -149.564107 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: 4.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -952.052059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.052059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.052059 (E_RNA) where: Base-Base interactions energy: -668.619 where: short stacking energy: -263.522 Base-Backbone interact. energy: -0.006 local terms energy: -283.426767 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -79.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -921.288641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.288641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.288641 (E_RNA) where: Base-Base interactions energy: -645.536 where: short stacking energy: -280.190 Base-Backbone interact. energy: -1.914 local terms energy: -273.839297 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -60.555 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -78.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -887.326637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.326637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.326637 (E_RNA) where: Base-Base interactions energy: -607.174 where: short stacking energy: -261.216 Base-Backbone interact. energy: -0.769 local terms energy: -279.384326 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -56.495 flat angles C4'-P-C4' energy: -56.194 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -82.171 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: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -824.388866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.388866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.388866 (E_RNA) where: Base-Base interactions energy: -577.743 where: short stacking energy: -239.550 Base-Backbone interact. energy: 0.192 local terms energy: -246.837524 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -56.323 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -794.223229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.223229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.223229 (E_RNA) where: Base-Base interactions energy: -563.863 where: short stacking energy: -219.621 Base-Backbone interact. energy: -0.518 local terms energy: -229.842825 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -72.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -749.524289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.524289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.524289 (E_RNA) where: Base-Base interactions energy: -509.487 where: short stacking energy: -209.977 Base-Backbone interact. energy: -1.813 local terms energy: -238.224348 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -56.119 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: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -431.002345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.002345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.002345 (E_RNA) where: Base-Base interactions energy: -251.789 where: short stacking energy: -120.597 Base-Backbone interact. energy: 0.785 local terms energy: -179.997531 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -341.076330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.076330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.076330 (E_RNA) where: Base-Base interactions energy: -179.248 where: short stacking energy: -98.313 Base-Backbone interact. energy: 0.697 local terms energy: -162.525665 where: bonds (distance) C4'-P energy: -46.524 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -3.292 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: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -336.102184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.102184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.102184 (E_RNA) where: Base-Base interactions energy: -173.613 where: short stacking energy: -103.686 Base-Backbone interact. energy: -0.897 local terms energy: -161.592312 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -26.243 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: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -209.643100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.643100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.643100 (E_RNA) where: Base-Base interactions energy: -67.499 where: short stacking energy: -60.318 Base-Backbone interact. energy: 0.575 local terms energy: -142.718623 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: 10.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -924.723295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.723295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.723295 (E_RNA) where: Base-Base interactions energy: -655.163 where: short stacking energy: -274.255 Base-Backbone interact. energy: 0.898 local terms energy: -270.458533 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -73.742 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: 2, replica: 8 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -919.838830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.838830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.838830 (E_RNA) where: Base-Base interactions energy: -650.931 where: short stacking energy: -267.381 Base-Backbone interact. energy: 4.402 local terms energy: -273.309433 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -78.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -885.236016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.236016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.236016 (E_RNA) where: Base-Base interactions energy: -605.308 where: short stacking energy: -268.292 Base-Backbone interact. energy: -1.325 local terms energy: -278.603829 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -86.560 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: 494 Temperature: 1.050000 Total energy: -826.402508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.402508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.402508 (E_RNA) where: Base-Base interactions energy: -576.682 where: short stacking energy: -232.147 Base-Backbone interact. energy: -1.685 local terms energy: -248.036022 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -48.464 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -66.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -794.426957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.426957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.426957 (E_RNA) where: Base-Base interactions energy: -537.680 where: short stacking energy: -223.999 Base-Backbone interact. energy: -1.306 local terms energy: -255.441429 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -57.797 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -737.884505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.884505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.884505 (E_RNA) where: Base-Base interactions energy: -511.063 where: short stacking energy: -194.737 Base-Backbone interact. energy: 2.036 local terms energy: -228.857244 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -421.264696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.264696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.264696 (E_RNA) where: Base-Base interactions energy: -223.608 where: short stacking energy: -109.226 Base-Backbone interact. energy: -1.547 local terms energy: -196.109796 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -16.503 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: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -365.184466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.184466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.184466 (E_RNA) where: Base-Base interactions energy: -193.493 where: short stacking energy: -95.232 Base-Backbone interact. energy: 1.107 local terms energy: -172.798638 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -334.431764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.431764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.431764 (E_RNA) where: Base-Base interactions energy: -178.488 where: short stacking energy: -82.890 Base-Backbone interact. energy: 4.180 local terms energy: -160.124068 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -3.832 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: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -239.206096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.206096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.206096 (E_RNA) where: Base-Base interactions energy: -75.752 where: short stacking energy: -75.032 Base-Backbone interact. energy: -2.127 local terms energy: -161.327366 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -928.915757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.915757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.915757 (E_RNA) where: Base-Base interactions energy: -633.944 where: short stacking energy: -279.576 Base-Backbone interact. energy: -1.063 local terms energy: -293.908284 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -46.947 tors. eta vs tors. theta energy: -85.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -912.649737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.649737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.649737 (E_RNA) where: Base-Base interactions energy: -638.361 where: short stacking energy: -266.575 Base-Backbone interact. energy: -1.999 local terms energy: -272.289668 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -80.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -904.499001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.499001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.499001 (E_RNA) where: Base-Base interactions energy: -611.444 where: short stacking energy: -277.217 Base-Backbone interact. energy: -0.611 local terms energy: -292.444808 where: bonds (distance) C4'-P energy: -47.381 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -37.422 tors. eta vs tors. theta energy: -90.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -819.937140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.937140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.937140 (E_RNA) where: Base-Base interactions energy: -555.771 where: short stacking energy: -226.658 Base-Backbone interact. energy: -0.538 local terms energy: -263.628521 where: bonds (distance) C4'-P energy: -44.571 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -36.644 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: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -765.264763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.264763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.264763 (E_RNA) where: Base-Base interactions energy: -518.787 where: short stacking energy: -200.288 Base-Backbone interact. energy: -1.388 local terms energy: -245.089491 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -48.902 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -59.999 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: 495 Temperature: 1.150000 Total energy: -712.711308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.711308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.711308 (E_RNA) where: Base-Base interactions energy: -500.137 where: short stacking energy: -196.445 Base-Backbone interact. energy: 5.904 local terms energy: -218.478233 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -434.903523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.903523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.903523 (E_RNA) where: Base-Base interactions energy: -255.168 where: short stacking energy: -108.770 Base-Backbone interact. energy: 0.816 local terms energy: -180.551910 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -60.666 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -348.702731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.702731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.702731 (E_RNA) where: Base-Base interactions energy: -186.528 where: short stacking energy: -96.105 Base-Backbone interact. energy: 0.364 local terms energy: -162.538340 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -28.404 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: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -320.020438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.020438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.020438 (E_RNA) where: Base-Base interactions energy: -158.520 where: short stacking energy: -73.201 Base-Backbone interact. energy: -0.990 local terms energy: -160.510508 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -17.396 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: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -227.590150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.590150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.590150 (E_RNA) where: Base-Base interactions energy: -64.754 where: short stacking energy: -55.562 Base-Backbone interact. energy: 0.415 local terms energy: -163.251212 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -951.286208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.286208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.286208 (E_RNA) where: Base-Base interactions energy: -673.701 where: short stacking energy: -285.237 Base-Backbone interact. energy: -0.944 local terms energy: -276.641229 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -83.811 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: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -911.329290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.329290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.329290 (E_RNA) where: Base-Base interactions energy: -633.707 where: short stacking energy: -255.093 Base-Backbone interact. energy: -0.199 local terms energy: -277.423917 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -51.502 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -40.911 tors. eta vs tors. theta energy: -84.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -901.683536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.683536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.683536 (E_RNA) where: Base-Base interactions energy: -614.002 where: short stacking energy: -273.315 Base-Backbone interact. energy: -0.443 local terms energy: -287.238902 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -41.862 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: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -821.682559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.682559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.682559 (E_RNA) where: Base-Base interactions energy: -575.732 where: short stacking energy: -229.856 Base-Backbone interact. energy: -0.633 local terms energy: -245.317021 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -44.584 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -79.813 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: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -768.073283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.073283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.073283 (E_RNA) where: Base-Base interactions energy: -522.459 where: short stacking energy: -209.884 Base-Backbone interact. energy: -1.747 local terms energy: -243.866565 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -56.146 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: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -694.563827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.563827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.563827 (E_RNA) where: Base-Base interactions energy: -468.697 where: short stacking energy: -205.896 Base-Backbone interact. energy: 4.698 local terms energy: -230.564467 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -399.769976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.769976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.769976 (E_RNA) where: Base-Base interactions energy: -218.512 where: short stacking energy: -114.367 Base-Backbone interact. energy: 0.160 local terms energy: -181.417726 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -18.522 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: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -367.754437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.754437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.754437 (E_RNA) where: Base-Base interactions energy: -208.902 where: short stacking energy: -103.282 Base-Backbone interact. energy: 3.549 local terms energy: -162.401539 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -6.934 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: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -233.725729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.725729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.725729 (E_RNA) where: Base-Base interactions energy: -89.370 where: short stacking energy: -85.498 Base-Backbone interact. energy: 0.120 local terms energy: -144.476260 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: 1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -315.983722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.983722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.983722 (E_RNA) where: Base-Base interactions energy: -173.923 where: short stacking energy: -80.339 Base-Backbone interact. energy: 1.416 local terms energy: -143.476631 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -19.253 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: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -950.132672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.132672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.132672 (E_RNA) where: Base-Base interactions energy: -661.886 where: short stacking energy: -276.607 Base-Backbone interact. energy: 0.106 local terms energy: -288.352544 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -60.287 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -78.725 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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -899.847681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.847681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.847681 (E_RNA) where: Base-Base interactions energy: -636.254 where: short stacking energy: -261.122 Base-Backbone interact. energy: -1.182 local terms energy: -262.411197 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -55.907 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -73.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -885.810172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.810172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.810172 (E_RNA) where: Base-Base interactions energy: -619.381 where: short stacking energy: -266.152 Base-Backbone interact. energy: -0.714 local terms energy: -265.715310 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -79.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -835.739902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.739902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.739902 (E_RNA) where: Base-Base interactions energy: -585.003 where: short stacking energy: -248.275 Base-Backbone interact. energy: -1.090 local terms energy: -249.647223 where: bonds (distance) C4'-P energy: -50.415 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -66.947 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: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -808.529743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.529743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.529743 (E_RNA) where: Base-Base interactions energy: -560.669 where: short stacking energy: -244.272 Base-Backbone interact. energy: -2.834 local terms energy: -245.026819 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -49.970 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -712.123952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.123952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.123952 (E_RNA) where: Base-Base interactions energy: -497.777 where: short stacking energy: -214.890 Base-Backbone interact. energy: 3.214 local terms energy: -217.560102 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -378.866001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.866001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.866001 (E_RNA) where: Base-Base interactions energy: -182.969 where: short stacking energy: -80.606 Base-Backbone interact. energy: 0.940 local terms energy: -196.836894 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -349.129121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.129121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.129121 (E_RNA) where: Base-Base interactions energy: -172.384 where: short stacking energy: -108.034 Base-Backbone interact. energy: -0.928 local terms energy: -175.817727 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -245.987004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.987004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.987004 (E_RNA) where: Base-Base interactions energy: -103.797 where: short stacking energy: -67.507 Base-Backbone interact. energy: 1.049 local terms energy: -143.238349 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: 3.857 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: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -308.610154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.610154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.610154 (E_RNA) where: Base-Base interactions energy: -157.478 where: short stacking energy: -94.466 Base-Backbone interact. energy: 0.265 local terms energy: -151.397373 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -942.689191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.689191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.689191 (E_RNA) where: Base-Base interactions energy: -659.562 where: short stacking energy: -280.437 Base-Backbone interact. energy: -0.314 local terms energy: -282.812339 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -57.978 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -81.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -900.444253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.444253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.444253 (E_RNA) where: Base-Base interactions energy: -633.031 where: short stacking energy: -266.449 Base-Backbone interact. energy: -1.189 local terms energy: -266.224747 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -77.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -901.049455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.049455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.049455 (E_RNA) where: Base-Base interactions energy: -613.508 where: short stacking energy: -274.034 Base-Backbone interact. energy: -1.739 local terms energy: -285.803149 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -81.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -847.856792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.856792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.856792 (E_RNA) where: Base-Base interactions energy: -582.855 where: short stacking energy: -245.004 Base-Backbone interact. energy: -1.449 local terms energy: -263.552697 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -77.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -711.455061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.455061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.455061 (E_RNA) where: Base-Base interactions energy: -484.798 where: short stacking energy: -203.085 Base-Backbone interact. energy: 0.480 local terms energy: -227.136539 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -787.387869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.387869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.387869 (E_RNA) where: Base-Base interactions energy: -544.215 where: short stacking energy: -230.495 Base-Backbone interact. energy: -0.761 local terms energy: -242.411844 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -66.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -380.878526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.878526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.878526 (E_RNA) where: Base-Base interactions energy: -207.824 where: short stacking energy: -116.370 Base-Backbone interact. energy: -1.061 local terms energy: -171.992944 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -331.210018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.210018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.210018 (E_RNA) where: Base-Base interactions energy: -147.236 where: short stacking energy: -84.056 Base-Backbone interact. energy: 0.442 local terms energy: -184.416430 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -47.836 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -36.396 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: 498 Temperature: 1.300000 Total energy: -324.790821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.790821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.790821 (E_RNA) where: Base-Base interactions energy: -160.450 where: short stacking energy: -105.722 Base-Backbone interact. energy: -0.845 local terms energy: -163.495649 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -236.633471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.633471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.633471 (E_RNA) where: Base-Base interactions energy: -91.241 where: short stacking energy: -77.093 Base-Backbone interact. energy: 2.294 local terms energy: -147.686698 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -7.395 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: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -946.913058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.913058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.913058 (E_RNA) where: Base-Base interactions energy: -658.393 where: short stacking energy: -276.988 Base-Backbone interact. energy: 0.704 local terms energy: -289.224086 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -57.004 flat angles P-C4'-P energy: -39.439 tors. eta vs tors. theta energy: -83.527 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: 499 Temperature: 0.950000 Total energy: -914.160812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.160812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.160812 (E_RNA) where: Base-Base interactions energy: -620.411 where: short stacking energy: -267.386 Base-Backbone interact. energy: -0.193 local terms energy: -293.556379 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -62.456 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -77.842 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: 499 Temperature: 1.000000 Total energy: -893.970724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.970724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.970724 (E_RNA) where: Base-Base interactions energy: -614.840 where: short stacking energy: -250.622 Base-Backbone interact. energy: -0.518 local terms energy: -278.613317 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -862.680840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.680840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.680840 (E_RNA) where: Base-Base interactions energy: -589.259 where: short stacking energy: -246.443 Base-Backbone interact. energy: -2.096 local terms energy: -271.325308 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -80.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -735.807274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.807274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.807274 (E_RNA) where: Base-Base interactions energy: -496.076 where: short stacking energy: -210.042 Base-Backbone interact. energy: -0.286 local terms energy: -239.445434 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -55.293 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -57.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -758.770636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.770636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.770636 (E_RNA) where: Base-Base interactions energy: -523.351 where: short stacking energy: -189.719 Base-Backbone interact. energy: -1.274 local terms energy: -234.145550 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -29.176 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: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -353.276186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.276186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.276186 (E_RNA) where: Base-Base interactions energy: -167.956 where: short stacking energy: -112.494 Base-Backbone interact. energy: -1.197 local terms energy: -184.122619 where: bonds (distance) C4'-P energy: -50.261 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -33.448 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -401.548834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.548834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.548834 (E_RNA) where: Base-Base interactions energy: -223.801 where: short stacking energy: -107.563 Base-Backbone interact. energy: -0.660 local terms energy: -177.087774 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -49.906 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -13.147 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: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -326.935718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.935718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.935718 (E_RNA) where: Base-Base interactions energy: -178.014 where: short stacking energy: -92.875 Base-Backbone interact. energy: 2.897 local terms energy: -151.818757 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -235.804152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.804152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.804152 (E_RNA) where: Base-Base interactions energy: -110.483 where: short stacking energy: -78.036 Base-Backbone interact. energy: 0.084 local terms energy: -125.405201 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: 11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -930.451565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.451565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.451565 (E_RNA) where: Base-Base interactions energy: -651.024 where: short stacking energy: -283.214 Base-Backbone interact. energy: -0.111 local terms energy: -279.316896 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -64.464 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -81.970 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: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -939.598759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.598759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.598759 (E_RNA) where: Base-Base interactions energy: -658.670 where: short stacking energy: -278.790 Base-Backbone interact. energy: -0.145 local terms energy: -280.783167 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -82.327 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: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -905.642344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.642344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.642344 (E_RNA) where: Base-Base interactions energy: -645.592 where: short stacking energy: -249.681 Base-Backbone interact. energy: -0.391 local terms energy: -259.658951 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -38.020 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: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -874.853386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.853386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.853386 (E_RNA) where: Base-Base interactions energy: -609.423 where: short stacking energy: -245.849 Base-Backbone interact. energy: -0.722 local terms energy: -264.709144 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -84.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -798.845246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.845246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.845246 (E_RNA) where: Base-Base interactions energy: -572.864 where: short stacking energy: -246.190 Base-Backbone interact. energy: -1.499 local terms energy: -224.482572 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -68.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -714.489804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.489804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.489804 (E_RNA) where: Base-Base interactions energy: -505.832 where: short stacking energy: -198.813 Base-Backbone interact. energy: -3.529 local terms energy: -205.129493 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -48.559 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: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -426.167540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.167540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.167540 (E_RNA) where: Base-Base interactions energy: -234.428 where: short stacking energy: -127.359 Base-Backbone interact. energy: -1.372 local terms energy: -190.367498 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -328.378165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.378165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.378165 (E_RNA) where: Base-Base interactions energy: -163.581 where: short stacking energy: -94.129 Base-Backbone interact. energy: 1.397 local terms energy: -166.193513 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -12.850 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: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -321.476318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.476318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.476318 (E_RNA) where: Base-Base interactions energy: -153.157 where: short stacking energy: -91.384 Base-Backbone interact. energy: 2.658 local terms energy: -170.977386 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -7.415 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: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -211.193442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.193442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.193442 (E_RNA) where: Base-Base interactions energy: -63.133 where: short stacking energy: -54.882 Base-Backbone interact. energy: -0.538 local terms energy: -147.521942 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: 9.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -964.931740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.931740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.931740 (E_RNA) where: Base-Base interactions energy: -661.478 where: short stacking energy: -301.440 Base-Backbone interact. energy: -0.241 local terms energy: -303.212233 where: bonds (distance) C4'-P energy: -50.985 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -46.572 tors. eta vs tors. theta energy: -89.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -920.414269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.414269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.414269 (E_RNA) where: Base-Base interactions energy: -656.869 where: short stacking energy: -265.104 Base-Backbone interact. energy: -1.084 local terms energy: -262.461289 where: bonds (distance) C4'-P energy: -52.116 bonds (distance) P-C4' energy: -50.903 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -73.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -908.998704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.998704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.998704 (E_RNA) where: Base-Base interactions energy: -622.540 where: short stacking energy: -258.478 Base-Backbone interact. energy: -0.767 local terms energy: -285.691077 where: bonds (distance) C4'-P energy: -55.133 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -79.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -857.866272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.866272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.866272 (E_RNA) where: Base-Base interactions energy: -593.265 where: short stacking energy: -251.572 Base-Backbone interact. energy: -0.756 local terms energy: -263.844761 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -82.728 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: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -798.083231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.083231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.083231 (E_RNA) where: Base-Base interactions energy: -565.435 where: short stacking energy: -217.045 Base-Backbone interact. energy: -0.206 local terms energy: -232.442062 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -62.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -732.635180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.635180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.635180 (E_RNA) where: Base-Base interactions energy: -527.027 where: short stacking energy: -199.947 Base-Backbone interact. energy: 4.702 local terms energy: -210.310510 where: bonds (distance) C4'-P energy: -49.314 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -52.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -445.806209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.806209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.806209 (E_RNA) where: Base-Base interactions energy: -235.129 where: short stacking energy: -137.001 Base-Backbone interact. energy: -0.186 local terms energy: -210.491498 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -30.426 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: 501 Temperature: 1.250000 Total energy: -367.268900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.268900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.268900 (E_RNA) where: Base-Base interactions energy: -190.050 where: short stacking energy: -116.498 Base-Backbone interact. energy: -0.542 local terms energy: -176.676897 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -338.402264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.402264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.402264 (E_RNA) where: Base-Base interactions energy: -177.477 where: short stacking energy: -111.828 Base-Backbone interact. energy: -0.797 local terms energy: -160.128127 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -17.884 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: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -229.261686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.261686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.261686 (E_RNA) where: Base-Base interactions energy: -97.531 where: short stacking energy: -62.686 Base-Backbone interact. energy: -0.427 local terms energy: -131.303146 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: 11.706 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 37669086 moves confirmed later: 40709072 all moves confirmed: 78378158 percent of confirmed moves: 9.797270 current total energy: -887.415233 recalc. total energy: -887.415233 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 39898195 moves confirmed later: 43224168 all moves confirmed: 83122363 percent of confirmed moves: 10.390295 current total energy: -874.432315 recalc. total energy: -874.432315 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 52669650 moves confirmed later: 59956175 all moves confirmed: 112625825 percent of confirmed moves: 14.078228 current total energy: -824.103585 recalc. total energy: -824.103585 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 42212159 moves confirmed later: 46429770 all moves confirmed: 88641929 percent of confirmed moves: 11.080241 current total energy: -775.327649 recalc. total energy: -775.327649 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 67138991 moves confirmed later: 78878495 all moves confirmed: 146017486 percent of confirmed moves: 18.252186 current total energy: -770.880821 recalc. total energy: -770.880821 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 49564014 moves confirmed later: 55980419 all moves confirmed: 105544433 percent of confirmed moves: 13.193054 current total energy: -684.179054 recalc. total energy: -684.179054 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 60941858 moves confirmed later: 70624720 all moves confirmed: 131566578 percent of confirmed moves: 16.445822 current total energy: -320.899809 recalc. total energy: -320.899809 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 89962679 moves confirmed later: 108356507 all moves confirmed: 198319186 percent of confirmed moves: 24.789898 current total energy: -319.912349 recalc. total energy: -319.912349 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 78355460 moves confirmed later: 93215285 all moves confirmed: 171570745 percent of confirmed moves: 21.446343 current total energy: -275.302628 recalc. total energy: -275.302628 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 85948103 moves confirmed later: 103286216 all moves confirmed: 189234319 percent of confirmed moves: 23.654290 current total energy: -138.323949 recalc. total energy: -138.323949 out arg RESULTS//1/ncrna-2f96b058_01 Time of doing 8000000 iterations: 11930.346 seconds